2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide

C28H35FN6O3S — CID 123215828

IUPAC2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C28H35FN6O3S/c1-2-3-16-31-28-32-20-25(26(34-28)30-17-15-21-7-9-22(29)10-8-21)27(36)33-23-11-13-24(14-12-23)39(37,38)35-18-5-4-6-19-35/h7-14,20H,2-6,15-19H2,1H3,(H,33,36)(H2,30,31,32,34)
InChIKeyVMNZUEMQYFAQTB-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.91
Rot. Bonds12

About 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide

2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide (PubChem CID 123215828) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
PubChem CID123215828
Molecular FormulaC28H35FN6O3S
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Name2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C28H35FN6O3S/c1-2-3-16-31-28-32-20-25(26(34-28)30-17-15-21-7-9-22(29)10-8-21)27(36)33-23-11-13-24(14-12-23)39(37,38)35-18-5-4-6-19-35/h7-14,20H,2-6,15-19H2,1H3,(H,33,36)(H2,30,31,32,34)
InChIKeyVMNZUEMQYFAQTB-UHFFFAOYSA-N
XLogP4.91
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N-(4-butylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 8025714
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
5-ethyl-1-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 55581735
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
2-[(4-fluorophenyl)sulfonylamino]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2337095
N-(4-butylphenyl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 5267894
2-(4-hydroxybutylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 72548338
N-butyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268149
4-fluoro-2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 38887662

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide (CID 123215828) is 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide?
The InChIKey is VMNZUEMQYFAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-2-3-16-31-28-32-20-25(26(34-28)30-17-15-21-7-9-22(29)10-8-21)27(36)33-23-11-13-24(14-12-23)39(37,38)35-18-5-4-6-19-35/h7-14,20H,2-6,15-19H2,1H3,(H,33,36)(H2,30,31,32,34).
What are the key properties of 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[2-(4-fluorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 123215828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).