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

C31H39FN8O2 — CID 138622360

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H39FN8O2/c1-10-29(41)39(8)26-17-24(28(42-9)18-25(26)38(7)14-13-37(5)6)36-31-33-12-11-23(35-31)21-15-22(32)30-27(16-21)40(19(2)3)20(4)34-30/h10-12,15-19H,1,13-14H2,2-9H3,(H,33,35,36)
InChIKeyPUHHTFPUTDJKIQ-UHFFFAOYSA-N
MW574.71 g/mol
LogP5.42
Rot. Bonds11

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 138622360) 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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID138622360
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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(Nc2nccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H39FN8O2/c1-10-29(41)39(8)26-17-24(28(42-9)18-25(26)38(7)14-13-37(5)6)36-31-33-12-11-23(35-31)21-15-22(32)30-27(16-21)40(19(2)3)20(4)34-30/h10-12,15-19H,1,13-14H2,2-9H3,(H,33,35,36)
InChIKeyPUHHTFPUTDJKIQ-UHFFFAOYSA-N
XLogP5.42
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide (CID 138622360) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(Nc2nccc(-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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is PUHHTFPUTDJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-10-29(41)39(8)26-17-24(28(42-9)18-25(26)38(7)14-13-37(5)6)36-31-33-12-11-23(35-31)21-15-22(32)30-27(16-21)40(19(2)3)20(4)34-30/h10-12,15-19H,1,13-14H2,2-9H3,(H,33,35,36).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 574.71 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 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)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 138622360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).