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

C26H37Cl2N7O — CID 71553084

IUPAC2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1
InChIInChI=1S/C26H37Cl2N7O/c1-34(2)21-7-5-19(6-8-21)31-24-22(25(36)32-20-10-12-35(3)13-11-20)16-30-26(33-24)29-15-17-14-18(27)4-9-23(17)28/h4,9,14,16,19-21H,5-8,10-13,15H2,1-3H3,(H,32,36)(H2,29,30,31,33)
InChIKeyLQMDBOVNAUGROB-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.50
Rot. Bonds8

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

2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 71553084) has the molecular formula C26H37Cl2N7O and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
PubChem CID71553084
Molecular FormulaC26H37Cl2N7O
Molecular Weight534.54 g/mol
Exact Mass533.24
IUPAC Name2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1
InChIInChI=1S/C26H37Cl2N7O/c1-34(2)21-7-5-19(6-8-21)31-24-22(25(36)32-20-10-12-35(3)13-11-20)16-30-26(33-24)29-15-17-14-18(27)4-9-23(17)28/h4,9,14,16,19-21H,5-8,10-13,15H2,1-3H3,(H,32,36)(H2,29,30,31,33)
InChIKeyLQMDBOVNAUGROB-UHFFFAOYSA-N
XLogP4.50
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (CID 71553084) is 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC(N(C)C)CC2)CC1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is LQMDBOVNAUGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N7O/c1-34(2)21-7-5-19(6-8-21)31-24-22(25(36)32-20-10-12-35(3)13-11-20)16-30-26(33-24)29-15-17-14-18(27)4-9-23(17)28/h4,9,14,16,19-21H,5-8,10-13,15H2,1-3H3,(H,32,36)(H2,29,30,31,33).
What are the key properties of 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylamino]-4-[[4-(dimethylamino)cyclohexyl]amino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71553084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).