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

C23H32N6O5S — CID 72547636

IUPAC2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H32N6O5S/c1-2-24-23-25-15-20(21(28-23)26-16-3-7-18(30)8-4-16)22(31)27-17-5-9-19(10-6-17)35(32,33)29-11-13-34-14-12-29/h5-6,9-10,15-16,18,30H,2-4,7-8,11-14H2,1H3,(H,27,31)(H2,24,25,26,28)
InChIKeyWCBFHMOPYCFZQV-UHFFFAOYSA-N
MW504.61 g/mol
LogP1.90
Rot. Bonds8

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

2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72547636) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72547636
Molecular FormulaC23H32N6O5S
Molecular Weight504.61 g/mol
Exact Mass504.22
IUPAC Name2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H32N6O5S/c1-2-24-23-25-15-20(21(28-23)26-16-3-7-18(30)8-4-16)22(31)27-17-5-9-19(10-6-17)35(32,33)29-11-13-34-14-12-29/h5-6,9-10,15-16,18,30H,2-4,7-8,11-14H2,1H3,(H,27,31)(H2,24,25,26,28)
InChIKeyWCBFHMOPYCFZQV-UHFFFAOYSA-N
XLogP1.90
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72547636) is 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is CCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is WCBFHMOPYCFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-2-24-23-25-15-20(21(28-23)26-16-3-7-18(30)8-4-16)22(31)27-17-5-9-19(10-6-17)35(32,33)29-11-13-34-14-12-29/h5-6,9-10,15-16,18,30H,2-4,7-8,11-14H2,1H3,(H,27,31)(H2,24,25,26,28).
What are the key properties of 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72547636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).