4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

C28H30FN7O2S — CID 90099731

IUPAC4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H30FN7O2S/c1-39(37,38)15-14-35-10-12-36(13-11-35)28-26-23(19-2-3-19)17-30-18-24(26)33-27(34-28)20-8-9-31-25(16-20)32-22-6-4-21(29)5-7-22/h4-9,16-19H,2-3,10-15H2,1H3,(H,31,32)
InChIKeyUEAHWHHINZAIDM-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.01
Rot. Bonds8

About 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine

4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (PubChem CID 90099731) has the molecular formula C28H30FN7O2S and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
PubChem CID90099731
Molecular FormulaC28H30FN7O2S
Molecular Weight547.66 g/mol
Exact Mass547.22
IUPAC Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H30FN7O2S/c1-39(37,38)15-14-35-10-12-36(13-11-35)28-26-23(19-2-3-19)17-30-18-24(26)33-27(34-28)20-8-9-31-25(16-20)32-22-6-4-21(29)5-7-22/h4-9,16-19H,2-3,10-15H2,1H3,(H,31,32)
InChIKeyUEAHWHHINZAIDM-UHFFFAOYSA-N
XLogP4.01
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
CID 90098503
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine
CID 90098448
4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-methylpyridin-3-amine
CID 90099833
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
CID 90098920
4-(5-cyclopropyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 90098755
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-3-amine
CID 90098752
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
CID 90099814
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-fluoropyridin-3-amine
CID 90099296
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2-methylpyridin-3-amine
CID 90099357
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[1-(2,6-difluorophenyl)pyrazol-4-yl]pyridin-2-amine
CID 90099117

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (CID 90099731) is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is CS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CC1.
What is the InChIKey of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The InChIKey is UEAHWHHINZAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S/c1-39(37,38)15-14-35-10-12-36(13-11-35)28-26-23(19-2-3-19)17-30-18-24(26)33-27(34-28)20-8-9-31-25(16-20)32-22-6-4-21(29)5-7-22/h4-9,16-19H,2-3,10-15H2,1H3,(H,31,32).
What are the key properties of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine has a molecular weight of 547.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).