N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C31H39FN8O2 — CID 134228487

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H39FN8O2/c1-10-28(41)35-23-15-24(27(42-9)16-25(23)39(8)12-11-38(6)7)36-31-33-17-19(4)29(37-31)21-13-22(32)30-26(14-21)40(18(2)3)20(5)34-30/h10,13-18H,1,11-12H2,2-9H3,(H,35,41)(H,33,36,37)
InChIKeyDLKWJQXVDHKNRT-UHFFFAOYSA-N
MW574.71 g/mol
LogP5.70
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228487) has the molecular formula C31H39FN8O2 and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228487
Molecular FormulaC31H39FN8O2
Molecular Weight574.71 g/mol
Exact Mass574.32
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H39FN8O2/c1-10-28(41)35-23-15-24(27(42-9)16-25(23)39(8)12-11-38(6)7)36-31-33-17-19(4)29(37-31)21-13-22(32)30-26(14-21)40(18(2)3)20(5)34-30/h10,13-18H,1,11-12H2,2-9H3,(H,35,41)(H,33,36,37)
InChIKeyDLKWJQXVDHKNRT-UHFFFAOYSA-N
XLogP5.70
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 55.70
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228487) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DLKWJQXVDHKNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-10-28(41)35-23-15-24(27(42-9)16-25(23)39(8)12-11-38(6)7)36-31-33-17-19(4)29(37-31)21-13-22(32)30-26(14-21)40(18(2)3)20(5)34-30/h10,13-18H,1,11-12H2,2-9H3,(H,35,41)(H,33,36,37).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 574.71 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).