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

C28H31N7O2S — CID 90098503

IUPAC4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccccc4)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H31N7O2S/c1-38(36,37)16-15-34-11-13-35(14-12-34)28-26-23(20-7-8-20)18-29-19-24(26)32-27(33-28)21-9-10-30-25(17-21)31-22-5-3-2-4-6-22/h2-6,9-10,17-20H,7-8,11-16H2,1H3,(H,30,31)
InChIKeyNEIFYJHWSDXOJR-UHFFFAOYSA-N
MW529.67 g/mol
LogP3.87
Rot. Bonds8

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

4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine (PubChem CID 90098503) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
PubChem CID90098503
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Name4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
SMILESCS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccccc4)c3)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C28H31N7O2S/c1-38(36,37)16-15-34-11-13-35(14-12-34)28-26-23(20-7-8-20)18-29-19-24(26)32-27(33-28)21-9-10-30-25(17-21)31-22-5-3-2-4-6-22/h2-6,9-10,17-20H,7-8,11-16H2,1H3,(H,30,31)
InChIKeyNEIFYJHWSDXOJR-UHFFFAOYSA-N
XLogP3.87
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.87
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-(4-fluorophenyl)pyridin-2-amine
CID 90099731
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-[(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
(3S,4S)-1-[5-cyclopropyl-2-[2-[3-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperidine-3,4-diol
CID 90099126
N-[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-methylpyridin-3-amine
CID 90099833
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-methylphenyl)pyridin-2-amine
CID 90099798
4-[5-cyclopropyl-4-[(3R)-3-(trifluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 90099131
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-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
CID 90099814
4-[5-cyclopropyl-4-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129

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-phenylpyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine (CID 90098503) is 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-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-phenylpyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine is CS(=O)(=O)CCN1CCN(c2nc(-c3ccnc(Nc4ccccc4)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-phenylpyridin-2-amine?
The InChIKey is NEIFYJHWSDXOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-38(36,37)16-15-34-11-13-35(14-12-34)28-26-23(20-7-8-20)18-29-19-24(26)32-27(33-28)21-9-10-30-25(17-21)31-22-5-3-2-4-6-22/h2-6,9-10,17-20H,7-8,11-16H2,1H3,(H,30,31).
What are the key properties of 4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine?
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine has a molecular weight of 529.67 g/mol, XLogP of 3.87, 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-phenylpyridin-2-amine is sourced from PubChem (CID 90098503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).