4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine

C27H27F2N7O2S — CID 90099814

IUPAC4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H27F2N7O2S/c1-39(37,38)15-18-14-36(10-9-31-18)27-24-19(16-5-6-16)12-30-13-22(24)33-26(35-27)17-7-8-32-23(11-17)34-25-20(28)3-2-4-21(25)29/h2-4,7-8,11-13,16,18,31H,5-6,9-10,14-15H2,1H3,(H,32,34)/t18-/m1/s1
InChIKeyHPTQIEWIRVYTFL-GOSISDBHSA-N
MW551.62 g/mol
LogP3.81
Rot. Bonds7

About 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine

4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine (PubChem CID 90099814) has the molecular formula C27H27F2N7O2S and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
PubChem CID90099814
Molecular FormulaC27H27F2N7O2S
Molecular Weight551.62 g/mol
Exact Mass551.19
IUPAC Name4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine
SMILESCS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4c(F)cccc4F)c3)nc3cncc(C4CC4)c23)CCN1
InChIInChI=1S/C27H27F2N7O2S/c1-39(37,38)15-18-14-36(10-9-31-18)27-24-19(16-5-6-16)12-30-13-22(24)33-26(35-27)17-7-8-32-23(11-17)34-25-20(28)3-2-4-21(25)29/h2-4,7-8,11-13,16,18,31H,5-6,9-10,14-15H2,1H3,(H,32,34)/t18-/m1/s1
InChIKeyHPTQIEWIRVYTFL-GOSISDBHSA-N
XLogP3.81
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine with MolForge

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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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)pyridin-2-amine (CID 90099814) is 4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)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-(2,6-difluorophenyl)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-(2,6-difluorophenyl)pyridin-2-amine is CS(=O)(=O)C[C@H]1CN(c2nc(-c3ccnc(Nc4c(F)cccc4F)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-(2,6-difluorophenyl)pyridin-2-amine?
The InChIKey is HPTQIEWIRVYTFL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F2N7O2S/c1-39(37,38)15-18-14-36(10-9-31-18)27-24-19(16-5-6-16)12-30-13-22(24)33-26(35-27)17-7-8-32-23(11-17)34-25-20(28)3-2-4-21(25)29/h2-4,7-8,11-13,16,18,31H,5-6,9-10,14-15H2,1H3,(H,32,34)/t18-/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-(2,6-difluorophenyl)pyridin-2-amine?
4-[5-cyclopropyl-4-[(3R)-3-(methylsulfonylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]-N-(2,6-difluorophenyl)pyridin-2-amine has a molecular weight of 551.62 g/mol, XLogP of 3.81, 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-(2,6-difluorophenyl)pyridin-2-amine is sourced from PubChem (CID 90099814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).