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

C30H37FN8O3 — CID 134228515

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37FN8O3/c1-9-27(40)33-22-16-23(26(41-7)17-24(22)38(6)13-12-37(4)5)35-29-32-11-10-21(34-29)19-14-20(31)28-25(15-19)39(18(2)3)30(36-28)42-8/h9-11,14-18H,1,12-13H2,2-8H3,(H,33,40)(H,32,34,35)
InChIKeyPICWMPHQELLFOI-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.10
Rot. Bonds12

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134228515) has the molecular formula C30H37FN8O3 and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134228515
Molecular FormulaC30H37FN8O3
Molecular Weight576.68 g/mol
Exact Mass576.30
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H37FN8O3/c1-9-27(40)33-22-16-23(26(41-7)17-24(22)38(6)13-12-37(4)5)35-29-32-11-10-21(34-29)19-14-20(31)28-25(15-19)39(18(2)3)30(36-28)42-8/h9-11,14-18H,1,12-13H2,2-8H3,(H,33,40)(H,32,34,35)
InChIKeyPICWMPHQELLFOI-UHFFFAOYSA-N
XLogP5.10
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.10
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 134228515) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(F)c4nc(OC)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-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is PICWMPHQELLFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O3/c1-9-27(40)33-22-16-23(26(41-7)17-24(22)38(6)13-12-37(4)5)35-29-32-11-10-21(34-29)19-14-20(31)28-25(15-19)39(18(2)3)30(36-28)42-8/h9-11,14-18H,1,12-13H2,2-8H3,(H,33,40)(H,32,34,35).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.68 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-2-methoxy-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134228515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).