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

C25H35Cl2N7O — CID 71553085

IUPAC2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIInChI=1S/C25H35Cl2N7O/c1-33(2)21-6-4-18(5-7-21)29-23-22(24(35)30-19-8-10-34(3)11-9-19)15-28-25(32-23)31-20-13-16(26)12-17(27)14-20/h12-15,18-19,21H,4-11H2,1-3H3,(H,30,35)(H2,28,29,31,32)
InChIKeySQKBBDOFPPNVCL-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.64
Rot. Bonds7

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

2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 71553085) has the molecular formula C25H35Cl2N7O and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
PubChem CID71553085
Molecular FormulaC25H35Cl2N7O
Molecular Weight520.51 g/mol
Exact Mass519.23
IUPAC Name2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1
InChIInChI=1S/C25H35Cl2N7O/c1-33(2)21-6-4-18(5-7-21)29-23-22(24(35)30-19-8-10-34(3)11-9-19)15-28-25(32-23)31-20-13-16(26)12-17(27)14-20/h12-15,18-19,21H,4-11H2,1-3H3,(H,30,35)(H2,28,29,31,32)
InChIKeySQKBBDOFPPNVCL-UHFFFAOYSA-N
XLogP4.64
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (CID 71553085) is 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC(N(C)C)CC2)CC1.
What is the InChIKey of 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is SQKBBDOFPPNVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35Cl2N7O/c1-33(2)21-6-4-18(5-7-21)29-23-22(24(35)30-19-8-10-34(3)11-9-19)15-28-25(32-23)31-20-13-16(26)12-17(27)14-20/h12-15,18-19,21H,4-11H2,1-3H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).