1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)

C98H123F12N33O17S4 — CID 160855446

IUPAC1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nn2cc(CN3CCN(C)CC3)cc12.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C26H34F3N9O2.C25H31F3N8O3.C24H29F3N8O3.C23H29F3N8O.4O2S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-40-16-17(37)2)21-11-18(15-38(21)34-23)14-36-7-5-35(3)6-8-36;1-16-15-39-9-8-35(16)23-20-10-17(13-34-6-4-33(2)5-7-34)14-36(20)32-22(31-23)18-12-29-21(30-24(37)38-3)11-19(18)25(26,27)28;1-32-3-5-33(6-4-32)14-16-11-19-22(34-7-9-38-10-8-34)30-21(31-35(19)15-16)17-13-28-20(29-23(36)37-2)12-18(17)24(25,26)27;1-15-14-35-8-7-33(15)22-19-9-16(12-32-5-3-31(2)4-6-32)13-34(19)30-21(29-22)17-11-28-20(27)10-18(17)23(24,25)26;4*1-3-2/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39);10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);11-13,15H,3-10,14H2,1-2H3,(H,28,29,36);9-11,13,15H,3-8,12,14H2,1-2H3,(H2,27,28);;;;/t17-;16-;;15-;;;;/m00.0..../s1
InChIKeySJUKYEQEFWEPNA-NQUSLNSFSA-N
MW2391.52 g/mol
LogP8.14
Rot. Bonds20

About 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)

1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) (PubChem CID 160855446) has the molecular formula C98H123F12N33O17S4 and a molecular weight of 2391.52 g/mol. Its IUPAC name is 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide).

Molecular Properties

Compound Name1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)
PubChem CID160855446
Molecular FormulaC98H123F12N33O17S4
Molecular Weight2391.52 g/mol
Exact Mass2389.85
IUPAC Name1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nn2cc(CN3CCN(C)CC3)cc12.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C26H34F3N9O2.C25H31F3N8O3.C24H29F3N8O3.C23H29F3N8O.4O2S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-40-16-17(37)2)21-11-18(15-38(21)34-23)14-36-7-5-35(3)6-8-36;1-16-15-39-9-8-35(16)23-20-10-17(13-34-6-4-33(2)5-7-34)14-36(20)32-22(31-23)18-12-29-21(30-24(37)38-3)11-19(18)25(26,27)28;1-32-3-5-33(6-4-32)14-16-11-19-22(34-7-9-38-10-8-34)30-21(31-35(19)15-16)17-13-28-20(29-23(36)37-2)12-18(17)24(25,26)27;1-15-14-35-8-7-33(15)22-19-9-16(12-32-5-3-31(2)4-6-32)13-34(19)30-21(29-22)17-11-28-20(27)10-18(17)23(24,25)26;4*1-3-2/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39);10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);11-13,15H,3-10,14H2,1-2H3,(H,28,29,36);9-11,13,15H,3-8,12,14H2,1-2H3,(H2,27,28);;;;/t17-;16-;;15-;;;;/m00.0..../s1
InChIKeySJUKYEQEFWEPNA-NQUSLNSFSA-N
XLogP8.14
TPSA528.49 Ų
H-Bond Donors5
H-Bond Acceptors46
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002391.52
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1046

Analyze 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) with MolForge

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Launch Full Analysis

Related Compounds

Risovalisib
CID 72550012
1-(4-Fluorophenyl)-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea
CID 72549555
1-Ethyl-3-(5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholino pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)urea
CID 72549794
Ethyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate
CID 72549796
1-Methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
(S)-methyl (5-(4-(3-methylmorpholino)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate
CID 72550014
1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]urea
CID 72550015
1-Ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]urea;methanesulfonic acid
CID 72550228
CYH33 methanesulfonate
CID 72550229
methanesulfonic acid;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylsulfonylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate
CID 72550230
[Ethyl-[[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]amino] methanesulfonate
CID 117987837
1-Ethyl-3-[5-[4-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]morpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 117988264

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)?
The IUPAC name of 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) (CID 160855446) is 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide).
What is the SMILES notation for 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)?
The canonical SMILES for 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) is CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C)CC4)cn3n2)cn1.COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOC[C@@H]3C)c3cc(CN4CCN(C)CC4)cn3n2)cn1.C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nn2cc(CN3CCN(C)CC3)cc12.O=S=O.O=S=O.O=S=O.O=S=O.
What is the InChIKey of 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)?
The InChIKey is SJUKYEQEFWEPNA-NQUSLNSFSA-N. The full InChI is InChI=1S/C26H34F3N9O2.C25H31F3N8O3.C24H29F3N8O3.C23H29F3N8O.4O2S/c1-4-30-25(39)32-22-12-20(26(27,28)29)19(13-31-22)23-33-24(37-9-10-40-16-17(37)2)21-11-18(15-38(21)34-23)14-36-7-5-35(3)6-8-36;1-16-15-39-9-8-35(16)23-20-10-17(13-34-6-4-33(2)5-7-34)14-36(20)32-22(31-23)18-12-29-21(30-24(37)38-3)11-19(18)25(26,27)28;1-32-3-5-33(6-4-32)14-16-11-19-22(34-7-9-38-10-8-34)30-21(31-35(19)15-16)17-13-28-20(29-23(36)37-2)12-18(17)24(25,26)27;1-15-14-35-8-7-33(15)22-19-9-16(12-32-5-3-31(2)4-6-32)13-34(19)30-21(29-22)17-11-28-20(27)10-18(17)23(24,25)26;4*1-3-2/h11-13,15,17H,4-10,14,16H2,1-3H3,(H2,30,31,32,39);10-12,14,16H,4-9,13,15H2,1-3H3,(H,29,30,37);11-13,15H,3-10,14H2,1-2H3,(H,28,29,36);9-11,13,15H,3-8,12,14H2,1-2H3,(H2,27,28);;;;/t17-;16-;;15-;;;;/m00.0..../s1.
What are the key properties of 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide)?
1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) has a molecular weight of 2391.52 g/mol, XLogP of 8.14, 20 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methyl N-[5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;methyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate;5-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine;tetrakis(sulfur dioxide) is sourced from PubChem (CID 160855446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).