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

C26H36N6O6S — CID 72547868

IUPAC4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCOCC2)nc1NC1CCC(O)CC1
InChIInChI=1S/C26H36N6O6S/c33-21-5-1-18(2-6-21)28-24-23(17-27-26(31-24)30-20-9-13-37-14-10-20)25(34)29-19-3-7-22(8-4-19)39(35,36)32-11-15-38-16-12-32/h3-4,7-8,17-18,20-21,33H,1-2,5-6,9-16H2,(H,29,34)(H2,27,28,30,31)
InChIKeyQEGOHWRXPWNJLM-UHFFFAOYSA-N
MW560.68 g/mol
LogP2.06
Rot. Bonds8

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

4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 72547868) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
PubChem CID72547868
Molecular FormulaC26H36N6O6S
Molecular Weight560.68 g/mol
Exact Mass560.24
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCOCC2)nc1NC1CCC(O)CC1
InChIInChI=1S/C26H36N6O6S/c33-21-5-1-18(2-6-21)28-24-23(17-27-26(31-24)30-20-9-13-37-14-10-20)25(34)29-19-3-7-22(8-4-19)39(35,36)32-11-15-38-16-12-32/h3-4,7-8,17-18,20-21,33H,1-2,5-6,9-16H2,(H,29,34)(H2,27,28,30,31)
InChIKeyQEGOHWRXPWNJLM-UHFFFAOYSA-N
XLogP2.06
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(Butylamino)-4-[(Trans-4-Hydroxycyclohexyl)amino]-N-(4-Sulfamoylbenzyl)pyrimidine-5-Carboxamide
CID 72192165
4-[[2-(Butylamino)-5-(5-morpholin-4-ylsulfonyl-2-pyridinyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792564
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
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-ylphenyl)pyrimidine-5-carboxamide
CID 72793337
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-5-carboxamide
CID 72793397
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 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide (CID 72547868) is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCOCC2)nc1NC1CCC(O)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is QEGOHWRXPWNJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O6S/c33-21-5-1-18(2-6-21)28-24-23(17-27-26(31-24)30-20-9-13-37-14-10-20)25(34)29-19-3-7-22(8-4-19)39(35,36)32-11-15-38-16-12-32/h3-4,7-8,17-18,20-21,33H,1-2,5-6,9-16H2,(H,29,34)(H2,27,28,30,31).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide has a molecular weight of 560.68 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(oxan-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72547868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).