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

C34H41FN8O3 — CID 134228671

IUPACN-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H41FN8O3/c1-6-32(44)38-27-19-28(31(45-5)20-29(27)42-11-8-24(9-12-42)41-13-15-46-16-14-41)40-34-36-10-7-26(39-34)23-17-25(35)33-30(18-23)43(21(2)3)22(4)37-33/h6-7,10,17-21,24H,1,8-9,11-16H2,2-5H3,(H,38,44)(H,36,39,40)
InChIKeyRDUFGOGXPMFHMW-UHFFFAOYSA-N
MW628.75 g/mol
LogP5.70
Rot. Bonds9

About N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 134228671) has the molecular formula C34H41FN8O3 and a molecular weight of 628.75 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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
PubChem CID134228671
Molecular FormulaC34H41FN8O3
Molecular Weight628.75 g/mol
Exact Mass628.33
IUPAC NameN-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C34H41FN8O3/c1-6-32(44)38-27-19-28(31(45-5)20-29(27)42-11-8-24(9-12-42)41-13-15-46-16-14-41)40-34-36-10-7-26(39-34)23-17-25(35)33-30(18-23)43(21(2)3)22(4)37-33/h6-7,10,17-21,24H,1,8-9,11-16H2,2-5H3,(H,38,44)(H,36,39,40)
InChIKeyRDUFGOGXPMFHMW-UHFFFAOYSA-N
XLogP5.70
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 134228671) is N-[5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-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(N2CCOCC2)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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is RDUFGOGXPMFHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O3/c1-6-32(44)38-27-19-28(31(45-5)20-29(27)42-11-8-24(9-12-42)41-13-15-46-16-14-41)40-34-36-10-7-26(39-34)23-17-25(35)33-30(18-23)43(21(2)3)22(4)37-33/h6-7,10,17-21,24H,1,8-9,11-16H2,2-5H3,(H,38,44)(H,36,39,40).
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-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 628.75 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 134228671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).