N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H33FN8O3 — CID 126649838

IUPACN-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33FN8O3/c1-6-27(39)32-20-16-21(25(41-5)17-23(20)36(4)14-13-35(2)3)33-28-31-12-11-26(34-28)38-22-10-7-18(30)15-24(22)37(29(38)40)19-8-9-19/h6-7,10-12,15-17,19H,1,8-9,13-14H2,2-5H3,(H,32,39)(H,31,33,34)
InChIKeyBGRZZFFBHXLBFB-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.93
Rot. Bonds11

About N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126649838) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID126649838
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC NameN-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33FN8O3/c1-6-27(39)32-20-16-21(25(41-5)17-23(20)36(4)14-13-35(2)3)33-28-31-12-11-26(34-28)38-22-10-7-18(30)15-24(22)37(29(38)40)19-8-9-19/h6-7,10-12,15-17,19H,1,8-9,13-14H2,2-5H3,(H,32,39)(H,31,33,34)
InChIKeyBGRZZFFBHXLBFB-UHFFFAOYSA-N
XLogP3.93
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.93
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-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 126649838) is N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BGRZZFFBHXLBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-6-27(39)32-20-16-21(25(41-5)17-23(20)36(4)14-13-35(2)3)33-28-31-12-11-26(34-28)38-22-10-7-18(30)15-24(22)37(29(38)40)19-8-9-19/h6-7,10-12,15-17,19H,1,8-9,13-14H2,2-5H3,(H,32,39)(H,31,33,34).
What are the key properties of N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 560.63 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(3-cyclopropyl-5-fluoro-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126649838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).