4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide

C25H37N7O4S — CID 72551073

IUPAC4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(N)CC2)n1
InChIInChI=1S/C25H37N7O4S/c1-2-3-12-27-25-28-17-22(23(31-25)29-19-6-4-18(26)5-7-19)24(33)30-20-8-10-21(11-9-20)37(34,35)32-13-15-36-16-14-32/h8-11,17-19H,2-7,12-16,26H2,1H3,(H,30,33)(H2,27,28,29,31)
InChIKeyIJBQYPBBOUFSEN-UHFFFAOYSA-N
MW531.68 g/mol
LogP2.64
Rot. Bonds10

About 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide

4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72551073) has the molecular formula C25H37N7O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72551073
Molecular FormulaC25H37N7O4S
Molecular Weight531.68 g/mol
Exact Mass531.26
IUPAC Name4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(N)CC2)n1
InChIInChI=1S/C25H37N7O4S/c1-2-3-12-27-25-28-17-22(23(31-25)29-19-6-4-18(26)5-7-19)24(33)30-20-8-10-21(11-9-20)37(34,35)32-13-15-36-16-14-32/h8-11,17-19H,2-7,12-16,26H2,1H3,(H,30,33)(H2,27,28,29,31)
InChIKeyIJBQYPBBOUFSEN-UHFFFAOYSA-N
XLogP2.64
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72551073) is 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is IJBQYPBBOUFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O4S/c1-2-3-12-27-25-28-17-22(23(31-25)29-19-6-4-18(26)5-7-19)24(33)30-20-8-10-21(11-9-20)37(34,35)32-13-15-36-16-14-32/h8-11,17-19H,2-7,12-16,26H2,1H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72551073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).