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

C30H35FN8O — CID 134343855

IUPAC[4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC2)CC1
InChIInChI=1S/C30H35FN8O/c1-17(2)39-19(4)34-25-9-5-20(15-26(25)39)28-24(31)16-32-30(37-28)36-27-10-8-23(18(3)33-27)29(40)38-13-11-22(12-14-38)35-21-6-7-21/h5,8-10,15-17,21-22,35H,6-7,11-14H2,1-4H3,(H,32,33,36,37)
InChIKeyFDSYOFCVZBGPOV-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.33
Rot. Bonds7

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

[4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (PubChem CID 134343855) has the molecular formula C30H35FN8O and a molecular weight of 542.66 g/mol. Its IUPAC name is [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
PubChem CID134343855
Molecular FormulaC30H35FN8O
Molecular Weight542.66 g/mol
Exact Mass542.29
IUPAC Name[4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone
SMILESCc1nc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC2)CC1
InChIInChI=1S/C30H35FN8O/c1-17(2)39-19(4)34-25-9-5-20(15-26(25)39)28-24(31)16-32-30(37-28)36-27-10-8-23(18(3)33-27)29(40)38-13-11-22(12-14-38)35-21-6-7-21/h5,8-10,15-17,21-22,35H,6-7,11-14H2,1-4H3,(H,32,33,36,37)
InChIKeyFDSYOFCVZBGPOV-UHFFFAOYSA-N
XLogP5.33
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The IUPAC name of [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone (CID 134343855) is [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The canonical SMILES for [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is Cc1nc(Nc2ncc(F)c(-c3ccc4nc(C)n(C(C)C)c4c3)n2)ccc1C(=O)N1CCC(NC2CC2)CC1.
What is the InChIKey of [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
The InChIKey is FDSYOFCVZBGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O/c1-17(2)39-19(4)34-25-9-5-20(15-26(25)39)28-24(31)16-32-30(37-28)36-27-10-8-23(18(3)33-27)29(40)38-13-11-22(12-14-38)35-21-6-7-21/h5,8-10,15-17,21-22,35H,6-7,11-14H2,1-4H3,(H,32,33,36,37).
What are the key properties of [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone?
[4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone has a molecular weight of 542.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)piperidin-1-yl]-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 134343855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).