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

C25H36N6O5S — CID 72793399

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36N6O5S/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-4-8-20(32)9-5-18)24(33)29-19-6-10-21(11-7-19)37(34,35)31-13-15-36-16-14-31/h6-7,10-11,17-18,20,32H,2-5,8-9,12-16H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyDKAWAHOTJBIOOP-UHFFFAOYSA-N
MW532.67 g/mol
LogP2.68
Rot. Bonds10

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

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72793399) has the molecular formula C25H36N6O5S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72793399
Molecular FormulaC25H36N6O5S
Molecular Weight532.67 g/mol
Exact Mass532.25
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36N6O5S/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-4-8-20(32)9-5-18)24(33)29-19-6-10-21(11-7-19)37(34,35)31-13-15-36-16-14-31/h6-7,10-11,17-18,20,32H,2-5,8-9,12-16H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyDKAWAHOTJBIOOP-UHFFFAOYSA-N
XLogP2.68
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 52.68
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 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72793399) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is DKAWAHOTJBIOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5S/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-4-8-20(32)9-5-18)24(33)29-19-6-10-21(11-7-19)37(34,35)31-13-15-36-16-14-31/h6-7,10-11,17-18,20,32H,2-5,8-9,12-16H2,1H3,(H,29,33)(H2,26,27,28,30).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).