2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide

C26H32N8O3 — CID 130412802

IUPAC2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3C(N)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H32N8O3/c1-6-24(35)30-19-15-20(22(37-5)16-21(19)34(4)14-13-33(2)3)31-26-28-12-11-23(32-26)29-18-10-8-7-9-17(18)25(27)36/h6-12,15-16H,1,13-14H2,2-5H3,(H2,27,36)(H,30,35)(H2,28,29,31,32)
InChIKeyPVHWNDJHAPJPML-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.19
Rot. Bonds12

About 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide

2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 130412802) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID130412802
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3C(N)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H32N8O3/c1-6-24(35)30-19-15-20(22(37-5)16-21(19)34(4)14-13-33(2)3)31-26-28-12-11-23(32-26)29-18-10-8-7-9-17(18)25(27)36/h6-12,15-16H,1,13-14H2,2-5H3,(H2,27,36)(H,30,35)(H2,28,29,31,32)
InChIKeyPVHWNDJHAPJPML-UHFFFAOYSA-N
XLogP3.19
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155563732
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 138538552
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]indole-3-carboxamide;hydrochloride
CID 130206089
benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 121426121
N-[5-[[4-(3-bromoanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;prop-2-enoyl chloride
CID 158550300
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585
N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 178173025
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538722
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913163
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 165117098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide (CID 130412802) is 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3C(N)=O)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is PVHWNDJHAPJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-6-24(35)30-19-15-20(22(37-5)16-21(19)34(4)14-13-33(2)3)31-26-28-12-11-23(32-26)29-18-10-8-7-9-17(18)25(27)36/h6-12,15-16H,1,13-14H2,2-5H3,(H2,27,36)(H,30,35)(H2,28,29,31,32).
What are the key properties of 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide?
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 504.60 g/mol, XLogP of 3.19, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 130412802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).