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

C30H35FN8O3 — CID 126670205

IUPACN-[5-[[4-[3-(cyclopropylmethyl)-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(CC4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35FN8O3/c1-6-28(40)33-21-16-22(26(42-5)17-24(21)37(4)14-13-36(2)3)34-29-32-12-11-27(35-29)39-23-10-9-20(31)15-25(23)38(30(39)41)18-19-7-8-19/h6,9-12,15-17,19H,1,7-8,13-14,18H2,2-5H3,(H,33,40)(H,32,34,35)
InChIKeyPQPUORXDRMUNSD-UHFFFAOYSA-N
MW574.66 g/mol
LogP4.01
Rot. Bonds12

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

N-[5-[[4-[3-(cyclopropylmethyl)-5-fluoro-2-oxobenzimidazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126670205) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[5-[[4-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-fluoro-2-oxobenzimidazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID126670205
Molecular FormulaC30H35FN8O3
Molecular Weight574.66 g/mol
Exact Mass574.28
IUPAC NameN-[5-[[4-[3-(cyclopropylmethyl)-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(CC4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35FN8O3/c1-6-28(40)33-21-16-22(26(42-5)17-24(21)37(4)14-13-36(2)3)34-29-32-12-11-27(35-29)39-23-10-9-20(31)15-25(23)38(30(39)41)18-19-7-8-19/h6,9-12,15-17,19H,1,7-8,13-14,18H2,2-5H3,(H,33,40)(H,32,34,35)
InChIKeyPQPUORXDRMUNSD-UHFFFAOYSA-N
XLogP4.01
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 54.01
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5-fluoro-2-oxobenzimidazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 126670205) is N-[5-[[4-[3-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-[3-(cyclopropylmethyl)-5-fluoro-2-oxobenzimidazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is PQPUORXDRMUNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-6-28(40)33-21-16-22(26(42-5)17-24(21)37(4)14-13-36(2)3)34-29-32-12-11-27(35-29)39-23-10-9-20(31)15-25(23)38(30(39)41)18-19-7-8-19/h6,9-12,15-17,19H,1,7-8,13-14,18H2,2-5H3,(H,33,40)(H,32,34,35).
What are the key properties of N-[5-[[4-[3-(cyclopropylmethyl)-5-fluoro-2-oxobenzimidazol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-[3-(cyclopropylmethyl)-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 574.66 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[3-(cyclopropylmethyl)-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 126670205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).