2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide

C25H36N6O4S — CID 72793401

IUPAC2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C25H36N6O4S/c1-2-3-13-26-25-27-18-22(23(30-25)28-19-7-5-4-6-8-19)24(32)29-20-9-11-21(12-10-20)36(33,34)31-14-16-35-17-15-31/h9-12,18-19H,2-8,13-17H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyZQOUBHKEPWWNKQ-UHFFFAOYSA-N
MW516.67 g/mol
LogP3.71
Rot. Bonds10

About 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide

2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72793401) has the molecular formula C25H36N6O4S and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72793401
Molecular FormulaC25H36N6O4S
Molecular Weight516.67 g/mol
Exact Mass516.25
IUPAC Name2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1
InChIInChI=1S/C25H36N6O4S/c1-2-3-13-26-25-27-18-22(23(30-25)28-19-7-5-4-6-8-19)24(32)29-20-9-11-21(12-10-20)36(33,34)31-14-16-35-17-15-31/h9-12,18-19H,2-8,13-17H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyZQOUBHKEPWWNKQ-UHFFFAOYSA-N
XLogP3.71
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 44595079
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CID 56960607
4-(Benzylamino)-2-(4-morpholinophenylamino)pyrimidine-5-carboxamide
CID 9801356
4-[(4-hydroxycyclohexyl)amino]-2-(methylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72547635
2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72547636
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 72547637
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 72547638
2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72547864
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 72547868
2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72548104
4-[(4-aminocyclohexyl)amino]-2-(butylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72551073
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72793399

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72793401) is 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCCCC2)n1.
What is the InChIKey of 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is ZQOUBHKEPWWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4S/c1-2-3-13-26-25-27-18-22(23(30-25)28-19-7-5-4-6-8-19)24(32)29-20-9-11-21(12-10-20)36(33,34)31-14-16-35-17-15-31/h9-12,18-19H,2-8,13-17H2,1H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(cyclohexylamino)-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).