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

C27H28FN7O2S — CID 90098633

IUPAC4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H28FN7O2S/c1-38(36,37)16-21-15-35(11-10-30-21)27-25-22(17-2-3-17)13-29-14-23(25)33-26(34-27)18-8-9-31-24(12-18)32-20-6-4-19(28)5-7-20/h4-9,12-14,17,21,30H,2-3,10-11,15-16H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyFWJANWIQPLANGU-OAQYLSRUSA-N
MW533.63 g/mol
LogP3.67
Rot. Bonds7

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

4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (PubChem CID 90098633) has the molecular formula C27H28FN7O2S and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
PubChem CID90098633
Molecular FormulaC27H28FN7O2S
Molecular Weight533.63 g/mol
Exact Mass533.20
IUPAC Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H28FN7O2S/c1-38(36,37)16-21-15-35(11-10-30-21)27-25-22(17-2-3-17)13-29-14-23(25)33-26(34-27)18-8-9-31-24(12-18)32-20-6-4-19(28)5-7-20/h4-9,12-14,17,21,30H,2-3,10-11,15-16H2,1H3,(H,31,32)/t21-/m1/s1
InChIKeyFWJANWIQPLANGU-OAQYLSRUSA-N
XLogP3.67
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.67
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-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The IUPAC name of 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine (CID 90098633) is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)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-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine?
The canonical SMILES for 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine is CS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4ccc(F)cc4)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-(4-fluorophenyl)pyridin-2-amine?
The InChIKey is FWJANWIQPLANGU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28FN7O2S/c1-38(36,37)16-21-15-35(11-10-30-21)27-25-22(17-2-3-17)13-29-14-23(25)33-26(34-27)18-8-9-31-24(12-18)32-20-6-4-19(28)5-7-20/h4-9,12-14,17,21,30H,2-3,10-11,15-16H2,1H3,(H,31,32)/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-(4-fluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(4-fluorophenyl)pyridin-2-amine has a molecular weight of 533.63 g/mol, XLogP of 3.67, 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-(4-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90098633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).