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

C27H29N7O2S — CID 90098920

IUPAC4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccccc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H29N7O2S/c1-37(35,36)17-21-16-34(12-11-29-21)27-25-22(18-7-8-18)14-28-15-23(25)32-26(33-27)19-9-10-30-24(13-19)31-20-5-3-2-4-6-20/h2-6,9-10,13-15,18,21,29H,7-8,11-12,16-17H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyHFMPPWYYJHLWHN-OAQYLSRUSA-N
MW515.64 g/mol
LogP3.53
Rot. Bonds7

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

4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine (PubChem CID 90098920) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
PubChem CID90098920
Molecular FormulaC27H29N7O2S
Molecular Weight515.64 g/mol
Exact Mass515.21
IUPAC Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccccc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H29N7O2S/c1-37(35,36)17-21-16-34(12-11-29-21)27-25-22(18-7-8-18)14-28-15-23(25)32-26(33-27)19-9-10-30-24(13-19)31-20-5-3-2-4-6-20/h2-6,9-10,13-15,18,21,29H,7-8,11-12,16-17H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyHFMPPWYYJHLWHN-OAQYLSRUSA-N
XLogP3.53
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine
CID 90098503
4-[5-cyclopropyl-4-[3-(fluoromethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90098847
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-[(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-[(3S)-3-cyclopropylpiperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2-fluorophenyl)pyridin-2-amine
CID 90099587
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
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-(3,3-dimethylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
CID 90099129
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(2-fluorophenyl)pyridin-2-amine
CID 86716695
2-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]benzonitrile
CID 90098535

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine (CID 90098920) is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine.
What is the SMILES notation for 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine is CS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccccc4)c3)nc3cncc(C4CC4)c23)CCN1.
What is the InChIKey of 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine?
The InChIKey is HFMPPWYYJHLWHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-37(35,36)17-21-16-34(12-11-29-21)27-25-22(18-7-8-18)14-28-15-23(25)32-26(33-27)19-9-10-30-24(13-19)31-20-5-3-2-4-6-20/h2-6,9-10,13-15,18,21,29H,7-8,11-12,16-17H2,1H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine?
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine has a molecular weight of 515.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-phenylpyridin-2-amine is sourced from PubChem (CID 90098920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).