3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile

C30H33F2N9O — CID 134343864

IUPAC3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(CCC#N)CC1
InChIInChI=1S/C30H33F2N9O/c1-18(2)41-20(4)36-28-23(31)15-21(16-25(28)41)27-24(32)17-34-30(38-27)37-26-8-7-22(19(3)35-26)29(42)40-12-6-11-39(13-14-40)10-5-9-33/h7-8,15-18H,5-6,10-14H2,1-4H3,(H,34,35,37,38)
InChIKeyJWZAMSLYBXPRAG-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.17
Rot. Bonds7

About 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile

3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile (PubChem CID 134343864) has the molecular formula C30H33F2N9O and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile
PubChem CID134343864
Molecular FormulaC30H33F2N9O
Molecular Weight573.65 g/mol
Exact Mass573.28
IUPAC Name3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(CCC#N)CC1
InChIInChI=1S/C30H33F2N9O/c1-18(2)41-20(4)36-28-23(31)15-21(16-25(28)41)27-24(32)17-34-30(38-27)37-26-8-7-22(19(3)35-26)29(42)40-12-6-11-39(13-14-40)10-5-9-33/h7-8,15-18H,5-6,10-14H2,1-4H3,(H,34,35,37,38)
InChIKeyJWZAMSLYBXPRAG-UHFFFAOYSA-N
XLogP5.17
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile (CID 134343864) is 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile?
The InChIKey is JWZAMSLYBXPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N9O/c1-18(2)41-20(4)36-28-23(31)15-21(16-25(28)41)27-24(32)17-34-30(38-27)37-26-8-7-22(19(3)35-26)29(42)40-12-6-11-39(13-14-40)10-5-9-33/h7-8,15-18H,5-6,10-14H2,1-4H3,(H,34,35,37,38).
What are the key properties of 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile?
3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile has a molecular weight of 573.65 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile is sourced from PubChem (CID 134343864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).