2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

C28H31ClN8O4 — CID 129281932

IUPAC2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C28H31ClN8O4/c1-5-25(39)32-21-14-22(24(41-4)15-23(21)37-12-10-36(11-13-37)17(2)38)34-28-31-16-19(29)26(35-28)33-20-9-7-6-8-18(20)27(40)30-3/h5-9,14-16H,1,10-13H2,2-4H3,(H,30,40)(H,32,39)(H2,31,33,34,35)
InChIKeyNETKAALWLGKSIR-UHFFFAOYSA-N
MW579.06 g/mol
LogP3.78
Rot. Bonds9

About 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 129281932) has the molecular formula C28H31ClN8O4 and a molecular weight of 579.06 g/mol. Its IUPAC name is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID129281932
Molecular FormulaC28H31ClN8O4
Molecular Weight579.06 g/mol
Exact Mass578.22
IUPAC Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C28H31ClN8O4/c1-5-25(39)32-21-14-22(24(41-4)15-23(21)37-12-10-36(11-13-37)17(2)38)34-28-31-16-19(29)26(35-28)33-20-9-7-6-8-18(20)27(40)30-3/h5-9,14-16H,1,10-13H2,2-4H3,(H,30,40)(H,32,39)(H2,31,33,34,35)
InChIKeyNETKAALWLGKSIR-UHFFFAOYSA-N
XLogP3.78
TPSA140.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.06
LogP ≤ 53.78
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-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[5-[[4-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464504
2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67066996
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
CID 155184002
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
CID 87055269
N-[5-[(4-anilino-5-chloropyrimidin-2-yl)amino]-4-methoxy-2-piperazin-1-ylphenyl]acetamide
CID 177118033
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464472
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide (CID 129281932) is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is NETKAALWLGKSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O4/c1-5-25(39)32-21-14-22(24(41-4)15-23(21)37-12-10-36(11-13-37)17(2)38)34-28-31-16-19(29)26(35-28)33-20-9-7-6-8-18(20)27(40)30-3/h5-9,14-16H,1,10-13H2,2-4H3,(H,30,40)(H,32,39)(H2,31,33,34,35).
What are the key properties of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 579.06 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 129281932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).