2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide

C23H29Cl2N7O2 — CID 71553087

IUPAC2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1
InChIInChI=1S/C23H29Cl2N7O2/c1-32-8-5-16(6-9-32)28-21(33)18-13-27-23(29-17-11-14(24)10-15(25)12-17)31-20(18)30-19-4-2-3-7-26-22(19)34/h10-13,16,19H,2-9H2,1H3,(H,26,34)(H,28,33)(H2,27,29,30,31)/t19-/m0/s1
InChIKeyXGMASFFIBAMSSU-IBGZPJMESA-N
MW506.44 g/mol
LogP3.43
Rot. Bonds6

About 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide

2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 71553087) has the molecular formula C23H29Cl2N7O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID71553087
Molecular FormulaC23H29Cl2N7O2
Molecular Weight506.44 g/mol
Exact Mass505.18
IUPAC Name2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1
InChIInChI=1S/C23H29Cl2N7O2/c1-32-8-5-16(6-9-32)28-21(33)18-13-27-23(29-17-11-14(24)10-15(25)12-17)31-20(18)30-19-4-2-3-7-26-22(19)34/h10-13,16,19H,2-9H2,1H3,(H,26,34)(H,28,33)(H2,27,29,30,31)/t19-/m0/s1
InChIKeyXGMASFFIBAMSSU-IBGZPJMESA-N
XLogP3.43
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142748470
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
CID 162615055
N-cyclopentyl-6-(3,5-dichloroanilino)-2-methylpyrimidine-4-carboxamide
CID 109363415
N-[4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 142748532
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
2-bromo-4-chloro-N-(2-oxoazepan-3-yl)benzamide
CID 113257291
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 68683572
5-amino-2-[(2-oxopiperidin-3-yl)amino]pyridine-3-carboxylic acid
CID 114047149

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide (CID 71553087) is 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@H]2CCCCNC2=O)CC1.
What is the InChIKey of 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is XGMASFFIBAMSSU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29Cl2N7O2/c1-32-8-5-16(6-9-32)28-21(33)18-13-27-23(29-17-11-14(24)10-15(25)12-17)31-20(18)30-19-4-2-3-7-26-22(19)34/h10-13,16,19H,2-9H2,1H3,(H,26,34)(H,28,33)(H2,27,29,30,31)/t19-/m0/s1.
What are the key properties of 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide?
2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71553087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).