N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide

C31H36FN7O3 — CID 134228743

IUPACN-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N1CCC(OC)CC1
InChIInChI=1S/C31H36FN7O3/c1-7-29(40)35-24-16-25(28(42-6)17-26(24)38-12-9-21(41-5)10-13-38)37-31-33-11-8-23(36-31)20-14-22(32)30-27(15-20)39(18(2)3)19(4)34-30/h7-8,11,14-18,21H,1,9-10,12-13H2,2-6H3,(H,35,40)(H,33,36,37)
InChIKeyFQSPTNJTPZCHMB-UHFFFAOYSA-N
MW573.67 g/mol
LogP6.01
Rot. Bonds9

About N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide

N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 134228743) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide
PubChem CID134228743
Molecular FormulaC31H36FN7O3
Molecular Weight573.67 g/mol
Exact Mass573.29
IUPAC NameN-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N1CCC(OC)CC1
InChIInChI=1S/C31H36FN7O3/c1-7-29(40)35-24-16-25(28(42-6)17-26(24)38-12-9-21(41-5)10-13-38)37-31-33-11-8-23(36-31)20-14-22(32)30-27(15-20)39(18(2)3)19(4)34-30/h7-8,11,14-18,21H,1,9-10,12-13H2,2-6H3,(H,35,40)(H,33,36,37)
InChIKeyFQSPTNJTPZCHMB-UHFFFAOYSA-N
XLogP6.01
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide (CID 134228743) is N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N1CCC(OC)CC1.
What is the InChIKey of N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is FQSPTNJTPZCHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-7-29(40)35-24-16-25(28(42-6)17-26(24)38-12-9-21(41-5)10-13-38)37-31-33-11-8-23(36-31)20-14-22(32)30-27(15-20)39(18(2)3)19(4)34-30/h7-8,11,14-18,21H,1,9-10,12-13H2,2-6H3,(H,35,40)(H,33,36,37).
What are the key properties of N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide?
N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 573.67 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methoxypiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 134228743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).