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

C26H31N7O3 — CID 155563732

IUPACN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H31N7O3/c1-6-24(34)28-19-16-20(22(36-5)17-21(19)33(4)15-14-32(2)3)29-26-27-13-12-23(31-26)30-25(35)18-10-8-7-9-11-18/h6-13,16-17H,1,14-15H2,2-5H3,(H,28,34)(H2,27,29,30,31,35)
InChIKeyKRNMWAXVLSBLCX-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.60
Rot. Bonds11

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

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide (PubChem CID 155563732) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
PubChem CID155563732
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C26H31N7O3/c1-6-24(34)28-19-16-20(22(36-5)17-21(19)33(4)15-14-32(2)3)29-26-27-13-12-23(31-26)30-25(35)18-10-8-7-9-11-18/h6-13,16-17H,1,14-15H2,2-5H3,(H,28,34)(H2,27,29,30,31,35)
InChIKeyKRNMWAXVLSBLCX-UHFFFAOYSA-N
XLogP3.60
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
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
benzyl N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 121426121
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-(2,4,6-trimethoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538722
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 126649249
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propan-2-yloxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538869
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412844
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-[[4-[4-(2-methoxyethylamino)benzoyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538538

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide (CID 155563732) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide is C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?
The InChIKey is KRNMWAXVLSBLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-6-24(34)28-19-16-20(22(36-5)17-21(19)33(4)15-14-32(2)3)29-26-27-13-12-23(31-26)30-25(35)18-10-8-7-9-11-18/h6-13,16-17H,1,14-15H2,2-5H3,(H,28,34)(H2,27,29,30,31,35).
What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide?
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 155563732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).