N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane

C26H31ClN6O3 — CID 172572697

IUPACN-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane
SMILESCC.Cc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n(C(C)(NC=O)c2cccc(Cl)c2)c1C
InChIInChI=1S/C24H25ClN6O3.C2H6/c1-14-9-19(29-20-11-21(27-12-26-20)30-22(33)16-7-8-16)23(34)31(15(14)2)24(3,28-13-32)17-5-4-6-18(25)10-17;1-2/h4-6,9-13,16H,7-8H2,1-3H3,(H,28,32)(H2,26,27,29,30,33);1-2H3
InChIKeyIZUIMKUHZNHPML-UHFFFAOYSA-N
MW511.03 g/mol
LogP4.49
Rot. Bonds8

About N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane

N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane (PubChem CID 172572697) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane.

Molecular Properties

Compound NameN-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane
PubChem CID172572697
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC NameN-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane
SMILESCC.Cc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n(C(C)(NC=O)c2cccc(Cl)c2)c1C
InChIInChI=1S/C24H25ClN6O3.C2H6/c1-14-9-19(29-20-11-21(27-12-26-20)30-22(33)16-7-8-16)23(34)31(15(14)2)24(3,28-13-32)17-5-4-6-18(25)10-17;1-2/h4-6,9-13,16H,7-8H2,1-3H3,(H,28,32)(H2,26,27,29,30,33);1-2H3
InChIKeyIZUIMKUHZNHPML-UHFFFAOYSA-N
XLogP4.49
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[8-chloro-3-methyl-3-(3-methylphenyl)-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598735
CID 166460720
CID 166460720
N-[6-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperidine-4-carboxamide
CID 53372592
N-[6-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598627
CID 166460767
CID 166460767
tert-butyl 6-[[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]amino]-5-methoxybenzimidazole-1-carboxylate
CID 165148112
CID 166460764
CID 166460764
N-[6-[(1,6-dimethylindazol-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 167686376
N-[6-[(8-chloro-3-cyclopentyl-3-methyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118599096
N-[6-[(3-methyl-1,5-dioxo-3-propan-2-yl-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 118598957
bis(6-[(6-aminopyrimidin-4-yl)amino]-8-chloro-3,3-dimethyl-2H-imidazo[1,5-a]pyridine-1,5-dione);N-[6-[(8-chloro-3,3-dimethyl-1,5-dioxo-2H-imidazo[1,5-a]pyridin-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 157481702
potassium;6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-indolizine-3,1'-cyclohexane]-1,5-dione;N-[6-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 157430130

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane?
The IUPAC name of N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane (CID 172572697) is N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane.
What is the SMILES notation for N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane?
The canonical SMILES for N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane is CC.Cc1cc(Nc2cc(NC(=O)C3CC3)ncn2)c(=O)n(C(C)(NC=O)c2cccc(Cl)c2)c1C.
What is the InChIKey of N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane?
The InChIKey is IZUIMKUHZNHPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3.C2H6/c1-14-9-19(29-20-11-21(27-12-26-20)30-22(33)16-7-8-16)23(34)31(15(14)2)24(3,28-13-32)17-5-4-6-18(25)10-17;1-2/h4-6,9-13,16H,7-8H2,1-3H3,(H,28,32)(H2,26,27,29,30,33);1-2H3.
What are the key properties of N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane?
N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane has a molecular weight of 511.03 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[1-(3-chlorophenyl)-1-formamidoethyl]-5,6-dimethyl-2-oxo-3-pyridinyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;ethane is sourced from PubChem (CID 172572697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).