1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C72H96N16O6 — CID 159538301

IUPAC1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C(C)=O)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O2.C23H29N5O3.C23H31N5O/c1-18-4-6-20(7-5-18)23-14-22(21-8-9-25(27-15-21)31-10-12-34-13-11-31)24-16-28-26(30-32(23)24)29-19(2)17-33-3;1-14(13-31-3)26-23-25-12-22-20(18-8-17(15(2)29)10-24-11-18)9-21(28(22)27-23)16-4-6-19(30)7-5-16;1-15-5-8-18(9-6-15)21-11-20(19-10-7-16(2)24-12-19)22-13-25-23(27-28(21)22)26-17(3)14-29-4/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,29,30);8-12,14,16,19,30H,4-7,13H2,1-3H3,(H,26,27);7,10-13,15,17-18H,5-6,8-9,14H2,1-4H3,(H,26,27)/t18?,19-,20?;14-,16?,19?;15?,17-,18?/m000/s1
InChIKeyMDWKRMLLVHNVQM-BATZXYPNSA-N
MW1281.67 g/mol
LogP12.67
Rot. Bonds20

About 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 159538301) has the molecular formula C72H96N16O6 and a molecular weight of 1281.67 g/mol. Its IUPAC name is 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID159538301
Molecular FormulaC72H96N16O6
Molecular Weight1281.67 g/mol
Exact Mass1280.77
IUPAC Name1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C(C)=O)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O2.C23H29N5O3.C23H31N5O/c1-18-4-6-20(7-5-18)23-14-22(21-8-9-25(27-15-21)31-10-12-34-13-11-31)24-16-28-26(30-32(23)24)29-19(2)17-33-3;1-14(13-31-3)26-23-25-12-22-20(18-8-17(15(2)29)10-24-11-18)9-21(28(22)27-23)16-4-6-19(30)7-5-16;1-15-5-8-18(9-6-15)21-11-20(19-10-7-16(2)24-12-19)22-13-25-23(27-28(21)22)26-17(3)14-29-4/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,29,30);8-12,14,16,19,30H,4-7,13H2,1-3H3,(H,26,27);7,10-13,15,17-18H,5-6,8-9,14H2,1-4H3,(H,26,27)/t18?,19-,20?;14-,16?,19?;15?,17-,18?/m000/s1
InChIKeyMDWKRMLLVHNVQM-BATZXYPNSA-N
XLogP12.67
TPSA242.79 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.67
LogP ≤ 512.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 159538301) is 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is COC[C@H](C)Nc1ncc2c(-c3ccc(C)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cncc(C(C)=O)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is MDWKRMLLVHNVQM-BATZXYPNSA-N. The full InChI is InChI=1S/C26H36N6O2.C23H29N5O3.C23H31N5O/c1-18-4-6-20(7-5-18)23-14-22(21-8-9-25(27-15-21)31-10-12-34-13-11-31)24-16-28-26(30-32(23)24)29-19(2)17-33-3;1-14(13-31-3)26-23-25-12-22-20(18-8-17(15(2)29)10-24-11-18)9-21(28(22)27-23)16-4-6-19(30)7-5-16;1-15-5-8-18(9-6-15)21-11-20(19-10-7-16(2)24-12-19)22-13-25-23(27-28(21)22)26-17(3)14-29-4/h8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,29,30);8-12,14,16,19,30H,4-7,13H2,1-3H3,(H,26,27);7,10-13,15,17-18H,5-6,8-9,14H2,1-4H3,(H,26,27)/t18?,19-,20?;14-,16?,19?;15?,17-,18?/m000/s1.
What are the key properties of 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1281.67 g/mol, XLogP of 12.67, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 159538301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).