1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

C25H32F3N9O4S — CID 146544522

IUPAC1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1
InChIInChI=1S/C25H32F3N9O4S/c1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38)
InChIKeyCZPRTPDJOWSGQX-UHFFFAOYSA-N
MW611.65 g/mol
LogP1.78
Rot. Bonds6

About 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 146544522) has the molecular formula C25H32F3N9O4S and a molecular weight of 611.65 g/mol. Its IUPAC name is 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID146544522
Molecular FormulaC25H32F3N9O4S
Molecular Weight611.65 g/mol
Exact Mass611.23
IUPAC Name1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1
InChIInChI=1S/C25H32F3N9O4S/c1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38)
InChIKeyCZPRTPDJOWSGQX-UHFFFAOYSA-N
XLogP1.78
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.65
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-methyl-3-[5-[7-methyl-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 146544522) is 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is CNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.
What is the InChIKey of 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is CZPRTPDJOWSGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N9O4S/c1-16-17(15-34-4-6-36(7-5-34)42(3,39)40)12-20-23(35-8-10-41-11-9-35)32-22(33-37(16)20)18-14-30-21(31-24(38)29-2)13-19(18)25(26,27)28/h12-14H,4-11,15H2,1-3H3,(H2,29,30,31,38).
What are the key properties of 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?
1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 611.65 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 146544522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).