1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide

C22H21FN4O3S — CID 90312940

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCCC1
InChIInChI=1S/C22H21FN4O3S/c23-18-11-14(7-8-16(18)15-12-26-21(25)27-13-15)17-5-1-2-6-19(17)31(29,30)22(20(24)28)9-3-4-10-22/h1-2,5-8,11-13H,3-4,9-10H2,(H2,24,28)(H2,25,26,27)
InChIKeyGZUMKUDADZDHMJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide (PubChem CID 90312940) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide
PubChem CID90312940
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCCC1
InChIInChI=1S/C22H21FN4O3S/c23-18-11-14(7-8-16(18)15-12-26-21(25)27-13-15)17-5-1-2-6-19(17)31(29,30)22(20(24)28)9-3-4-10-22/h1-2,5-8,11-13H,3-4,9-10H2,(H2,24,28)(H2,25,26,27)
InChIKeyGZUMKUDADZDHMJ-UHFFFAOYSA-N
XLogP3.10
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide
CID 90312708
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(3S)-2-oxopyrrolidin-3-yl]biphenyl-2-sulfonamide
CID 90312772
6-((4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-[1,1'-biphenyl]-2-yl)sulfonyl)-2-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 90312828
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90312831
5-[3-Fluoro-2'-(methylsulfonyl)-4'-(trifluoromethyl)biphenyl-4-yl]pyrimidin-2-amine
CID 90312877
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide
CID 90312966
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-methylbenzenesulfonamide
CID 90312969
5-[2-Fluoro-4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]pyrimidin-2-amine
CID 90312976
2-[4-(2-aminopyrimidin-5-yl)-2,3-difluorophenyl]-N-tert-butylbenzenesulfonamide
CID 90313042
5-[2-Fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]pyrimidin-2-amine
CID 90313065
2-{[4'-(2-Aminopyrimidin-5-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}-2-methylpropanenitrile
CID 90313082
1-{[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}cyclopentanecarboxamide
CID 90313138

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide (CID 90312940) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide is NC(=O)C1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCCC1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide?
The InChIKey is GZUMKUDADZDHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-18-11-14(7-8-16(18)15-12-26-21(25)27-13-15)17-5-1-2-6-19(17)31(29,30)22(20(24)28)9-3-4-10-22/h1-2,5-8,11-13H,3-4,9-10H2,(H2,24,28)(H2,25,26,27).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 90312940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).