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

C28H33FN6O5S — CID 72547864

IUPAC2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1NC1CCC(O)CC1
InChIInChI=1S/C28H33FN6O5S/c29-20-3-1-19(2-4-20)17-30-28-31-18-25(26(34-28)32-21-5-9-23(36)10-6-21)27(37)33-22-7-11-24(12-8-22)41(38,39)35-13-15-40-16-14-35/h1-4,7-8,11-12,18,21,23,36H,5-6,9-10,13-17H2,(H,33,37)(H2,30,31,32,34)
InChIKeyKNJWVKYCJCNLTC-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.22
Rot. Bonds9

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

2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72547864) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72547864
Molecular FormulaC28H33FN6O5S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC Name2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1NC1CCC(O)CC1
InChIInChI=1S/C28H33FN6O5S/c29-20-3-1-19(2-4-20)17-30-28-31-18-25(26(34-28)32-21-5-9-23(36)10-6-21)27(37)33-22-7-11-24(12-8-22)41(38,39)35-13-15-40-16-14-35/h1-4,7-8,11-12,18,21,23,36H,5-6,9-10,13-17H2,(H,33,37)(H2,30,31,32,34)
InChIKeyKNJWVKYCJCNLTC-UHFFFAOYSA-N
XLogP3.22
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72547864) is 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCc2ccc(F)cc2)nc1NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is KNJWVKYCJCNLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c29-20-3-1-19(2-4-20)17-30-28-31-18-25(26(34-28)32-21-5-9-23(36)10-6-21)27(37)33-22-7-11-24(12-8-22)41(38,39)35-13-15-40-16-14-35/h1-4,7-8,11-12,18,21,23,36H,5-6,9-10,13-17H2,(H,33,37)(H2,30,31,32,34).
What are the key properties of 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylamino]-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72547864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).