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

C24H34N6O5S — CID 72547637

IUPAC4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34N6O5S/c1-2-11-25-24-26-16-21(22(29-24)27-17-3-7-19(31)8-4-17)23(32)28-18-5-9-20(10-6-18)36(33,34)30-12-14-35-15-13-30/h5-6,9-10,16-17,19,31H,2-4,7-8,11-15H2,1H3,(H,28,32)(H2,25,26,27,29)
InChIKeyFWSIMUXTYLCNLB-UHFFFAOYSA-N
MW518.64 g/mol
LogP2.29
Rot. Bonds9

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

4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide (PubChem CID 72547637) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
PubChem CID72547637
Molecular FormulaC24H34N6O5S
Molecular Weight518.64 g/mol
Exact Mass518.23
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34N6O5S/c1-2-11-25-24-26-16-21(22(29-24)27-17-3-7-19(31)8-4-17)23(32)28-18-5-9-20(10-6-18)36(33,34)30-12-14-35-15-13-30/h5-6,9-10,16-17,19,31H,2-4,7-8,11-15H2,1H3,(H,28,32)(H2,25,26,27,29)
InChIKeyFWSIMUXTYLCNLB-UHFFFAOYSA-N
XLogP2.29
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide (CID 72547637) is 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide is CCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide?
The InChIKey is FWSIMUXTYLCNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-2-11-25-24-26-16-21(22(29-24)27-17-3-7-19(31)8-4-17)23(32)28-18-5-9-20(10-6-18)36(33,34)30-12-14-35-15-13-30/h5-6,9-10,16-17,19,31H,2-4,7-8,11-15H2,1H3,(H,28,32)(H2,25,26,27,29).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)-2-(propylamino)pyrimidine-5-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 2.29, 9 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-(propylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).