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

C25H36N6O6S — CID 72548338

IUPAC2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCCO)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H36N6O6S/c32-14-2-1-11-26-25-27-17-22(23(30-25)28-18-3-7-20(33)8-4-18)24(34)29-19-5-9-21(10-6-19)38(35,36)31-12-15-37-16-13-31/h5-6,9-10,17-18,20,32-33H,1-4,7-8,11-16H2,(H,29,34)(H2,26,27,28,30)
InChIKeyCFJWZDHLIXDHDU-UHFFFAOYSA-N
MW548.67 g/mol
LogP1.65
Rot. Bonds11

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

2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 72548338) has the molecular formula C25H36N6O6S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID72548338
Molecular FormulaC25H36N6O6S
Molecular Weight548.67 g/mol
Exact Mass548.24
IUPAC Name2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCCO)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H36N6O6S/c32-14-2-1-11-26-25-27-17-22(23(30-25)28-18-3-7-20(33)8-4-18)24(34)29-19-5-9-21(10-6-19)38(35,36)31-12-15-37-16-13-31/h5-6,9-10,17-18,20,32-33H,1-4,7-8,11-16H2,(H,29,34)(H2,26,27,28,30)
InChIKeyCFJWZDHLIXDHDU-UHFFFAOYSA-N
XLogP1.65
TPSA166.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 123215828
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 108800691
2-iodo-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 2290469
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3344196
4-chloro-1-ethyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrazole-5-carboxamide
CID 19477261
2-ethoxy-N-(4-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 4827304
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
4-methyl-N-[4-[2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]ethylcarbamoyl]phenyl]benzamide
CID 121062034
2-chloro-5-morpholin-4-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 99942897
methyl 6-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)amino]hexanoate
CID 9107417
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 975970

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 72548338) is 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc(NCCCCO)nc1NC1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is CFJWZDHLIXDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6S/c32-14-2-1-11-26-25-27-17-22(23(30-25)28-18-3-7-20(33)8-4-18)24(34)29-19-5-9-21(10-6-19)38(35,36)31-12-15-37-16-13-31/h5-6,9-10,17-18,20,32-33H,1-4,7-8,11-16H2,(H,29,34)(H2,26,27,28,30).
What are the key properties of 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 1.65, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72548338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).