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

C25H33F3N6O5S — CID 72793610

IUPAC4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H33F3N6O5S/c26-25(27,28)10-1-11-29-24-30-16-21(22(33-24)31-17-2-6-19(35)7-3-17)23(36)32-18-4-8-20(9-5-18)40(37,38)34-12-14-39-15-13-34/h4-5,8-9,16-17,19,35H,1-3,6-7,10-15H2,(H,32,36)(H2,29,30,31,33)
InChIKeyWHWWZWPSOQJMQR-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.22
Rot. Bonds10

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

4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide (PubChem CID 72793610) has the molecular formula C25H33F3N6O5S and a molecular weight of 586.64 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide
PubChem CID72793610
Molecular FormulaC25H33F3N6O5S
Molecular Weight586.64 g/mol
Exact Mass586.22
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H33F3N6O5S/c26-25(27,28)10-1-11-29-24-30-16-21(22(33-24)31-17-2-6-19(35)7-3-17)23(36)32-18-4-8-20(9-5-18)40(37,38)34-12-14-39-15-13-34/h4-5,8-9,16-17,19,35H,1-3,6-7,10-15H2,(H,32,36)(H2,29,30,31,33)
InChIKeyWHWWZWPSOQJMQR-UHFFFAOYSA-N
XLogP3.22
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.22
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 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide (CID 72793610) is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCC(F)(F)F)nc1NC1CCC(O)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide?
The InChIKey is WHWWZWPSOQJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O5S/c26-25(27,28)10-1-11-29-24-30-16-21(22(33-24)31-17-2-6-19(35)7-3-17)23(36)32-18-4-8-20(9-5-18)40(37,38)34-12-14-39-15-13-34/h4-5,8-9,16-17,19,35H,1-3,6-7,10-15H2,(H,32,36)(H2,29,30,31,33).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide has a molecular weight of 586.64 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).