N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C34H46N8O3 — CID 134228514

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(OC(C)(C)C)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H46N8O3/c1-12-31(43)37-25-19-26(29(44-11)20-27(25)41(10)16-15-40(8)9)39-33-35-14-13-24(38-33)23-17-28-32(30(18-23)45-34(5,6)7)36-22(4)42(28)21(2)3/h12-14,17-21H,1,15-16H2,2-11H3,(H,37,43)(H,35,38,39)
InChIKeyIEJXWHFDZAZFHW-UHFFFAOYSA-N
MW614.80 g/mol
LogP6.43
Rot. Bonds12

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 134228514) has the molecular formula C34H46N8O3 and a molecular weight of 614.80 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID134228514
Molecular FormulaC34H46N8O3
Molecular Weight614.80 g/mol
Exact Mass614.37
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cc(OC(C)(C)C)c4nc(C)n(C(C)C)c4c3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C34H46N8O3/c1-12-31(43)37-25-19-26(29(44-11)20-27(25)41(10)16-15-40(8)9)39-33-35-14-13-24(38-33)23-17-28-32(30(18-23)45-34(5,6)7)36-22(4)42(28)21(2)3/h12-14,17-21H,1,15-16H2,2-11H3,(H,37,43)(H,35,38,39)
InChIKeyIEJXWHFDZAZFHW-UHFFFAOYSA-N
XLogP6.43
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 56.43
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]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 134228514) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(OC(C)(C)C)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]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IEJXWHFDZAZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O3/c1-12-31(43)37-25-19-26(29(44-11)20-27(25)41(10)16-15-40(8)9)39-33-35-14-13-24(38-33)23-17-28-32(30(18-23)45-34(5,6)7)36-22(4)42(28)21(2)3/h12-14,17-21H,1,15-16H2,2-11H3,(H,37,43)(H,35,38,39).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 614.80 g/mol, XLogP of 6.43, 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]-4-methoxy-5-[[4-[2-methyl-7-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 134228514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).