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

C27H38N6O5S — CID 72548104

IUPAC2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1NC1CCC(O)CC1
InChIInChI=1S/C27H38N6O5S/c34-22-10-6-20(7-11-22)29-25-24(18-28-27(32-25)31-19-4-2-1-3-5-19)26(35)30-21-8-12-23(13-9-21)39(36,37)33-14-16-38-17-15-33/h8-9,12-13,18-20,22,34H,1-7,10-11,14-17H2,(H,30,35)(H2,28,29,31,32)
InChIKeyNVGYLVRTAGAASJ-UHFFFAOYSA-N
MW558.71 g/mol
LogP3.21
Rot. Bonds8

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

2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72548104) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72548104
Molecular FormulaC27H38N6O5S
Molecular Weight558.71 g/mol
Exact Mass558.26
IUPAC Name2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1NC1CCC(O)CC1
InChIInChI=1S/C27H38N6O5S/c34-22-10-6-20(7-11-22)29-25-24(18-28-27(32-25)31-19-4-2-1-3-5-19)26(35)30-21-8-12-23(13-9-21)39(36,37)33-14-16-38-17-15-33/h8-9,12-13,18-20,22,34H,1-7,10-11,14-17H2,(H,30,35)(H2,28,29,31,32)
InChIKeyNVGYLVRTAGAASJ-UHFFFAOYSA-N
XLogP3.21
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72548104) is 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NC2CCCCC2)nc1NC1CCC(O)CC1.
What is the InChIKey of 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is NVGYLVRTAGAASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O5S/c34-22-10-6-20(7-11-22)29-25-24(18-28-27(32-25)31-19-4-2-1-3-5-19)26(35)30-21-8-12-23(13-9-21)39(36,37)33-14-16-38-17-15-33/h8-9,12-13,18-20,22,34H,1-7,10-11,14-17H2,(H,30,35)(H2,28,29,31,32).
What are the key properties of 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72548104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).