4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine

C26H26FN7O2S — CID 90099943

IUPAC4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)c1
InChIInChI=1S/C26H26FN7O2S/c1-37(35,36)18-4-5-20(27)21(13-18)31-23-12-17(6-7-30-23)25-32-22-15-29-14-19(16-2-3-16)24(22)26(33-25)34-10-8-28-9-11-34/h4-7,12-16,28H,2-3,8-11H2,1H3,(H,30,31)
InChIKeyDFIVGMUYLZGOLU-UHFFFAOYSA-N
MW519.61 g/mol
LogP3.66
Rot. Bonds6

About 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine

4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine (PubChem CID 90099943) has the molecular formula C26H26FN7O2S and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine
PubChem CID90099943
Molecular FormulaC26H26FN7O2S
Molecular Weight519.61 g/mol
Exact Mass519.19
IUPAC Name4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)c1
InChIInChI=1S/C26H26FN7O2S/c1-37(35,36)18-4-5-20(27)21(13-18)31-23-12-17(6-7-30-23)25-32-22-15-29-14-19(16-2-3-16)24(22)26(33-25)34-10-8-28-9-11-34/h4-7,12-16,28H,2-3,8-11H2,1H3,(H,30,31)
InChIKeyDFIVGMUYLZGOLU-UHFFFAOYSA-N
XLogP3.66
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine?
The IUPAC name of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine (CID 90099943) is 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine.
What is the SMILES notation for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine?
The canonical SMILES for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine is CS(=O)(=O)c1ccc(F)c(Nc2cc(-c3nc(N4CCNCC4)c4c(C5CC5)cncc4n3)ccn2)c1.
What is the InChIKey of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine?
The InChIKey is DFIVGMUYLZGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2S/c1-37(35,36)18-4-5-20(27)21(13-18)31-23-12-17(6-7-30-23)25-32-22-15-29-14-19(16-2-3-16)24(22)26(33-25)34-10-8-28-9-11-34/h4-7,12-16,28H,2-3,8-11H2,1H3,(H,30,31).
What are the key properties of 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine?
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine has a molecular weight of 519.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluoro-5-methylsulfonylphenyl)pyridin-2-amine is sourced from PubChem (CID 90099943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).