[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone

C31H36F2N8O — CID 134343774

IUPAC[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2(C)CC2)CC1
InChIInChI=1S/C31H36F2N8O/c1-17(2)41-19(4)36-28-23(32)14-20(15-25(28)41)27-24(33)16-34-30(38-27)37-26-7-6-22(18(3)35-26)29(42)40-12-8-21(9-13-40)39-31(5)10-11-31/h6-7,14-17,21,39H,8-13H2,1-5H3,(H,34,35,37,38)
InChIKeyYFJUOMVZRLCESL-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.85
Rot. Bonds7

About [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone

[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone (PubChem CID 134343774) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone
PubChem CID134343774
Molecular FormulaC31H36F2N8O
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2(C)CC2)CC1
InChIInChI=1S/C31H36F2N8O/c1-17(2)41-19(4)36-28-23(32)14-20(15-25(28)41)27-24(33)16-34-30(38-27)37-26-7-6-22(18(3)35-26)29(42)40-12-8-21(9-13-40)39-31(5)10-11-31/h6-7,14-17,21,39H,8-13H2,1-5H3,(H,34,35,37,38)
InChIKeyYFJUOMVZRLCESL-UHFFFAOYSA-N
XLogP5.85
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone (CID 134343774) is [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2(C)CC2)CC1.
What is the InChIKey of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone?
The InChIKey is YFJUOMVZRLCESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-17(2)41-19(4)36-28-23(32)14-20(15-25(28)41)27-24(33)16-34-30(38-27)37-26-7-6-22(18(3)35-26)29(42)40-12-8-21(9-13-40)39-31(5)10-11-31/h6-7,14-17,21,39H,8-13H2,1-5H3,(H,34,35,37,38).
What are the key properties of [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone?
[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone has a molecular weight of 574.68 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]-[4-[(1-methylcyclopropyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 134343774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).