8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C36H41F3N6O3 — CID 70934340

IUPAC8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(C3CCCNC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n1CC1CCOCC1
InChIInChI=1S/C36H41F3N6O3/c37-36(38,39)32-18-24(25-3-1-13-40-19-25)5-10-30(32)31-17-26-20-42-35(44-33(26)45(34(31)46)22-23-11-15-47-16-12-23)43-27-6-8-28(9-7-27)48-29-4-2-14-41-21-29/h5-10,17-18,20,23,25,29,40-41H,1-4,11-16,19,21-22H2,(H,42,43,44)
InChIKeyAOOJNBQTQYXNRB-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.25
Rot. Bonds8

About 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934340) has the molecular formula C36H41F3N6O3 and a molecular weight of 662.76 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934340
Molecular FormulaC36H41F3N6O3
Molecular Weight662.76 g/mol
Exact Mass662.32
IUPAC Name8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1c(-c2ccc(C3CCCNC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n1CC1CCOCC1
InChIInChI=1S/C36H41F3N6O3/c37-36(38,39)32-18-24(25-3-1-13-40-19-25)5-10-30(32)31-17-26-20-42-35(44-33(26)45(34(31)46)22-23-11-15-47-16-12-23)43-27-6-8-28(9-7-27)48-29-4-2-14-41-21-29/h5-10,17-18,20,23,25,29,40-41H,1-4,11-16,19,21-22H2,(H,42,43,44)
InChIKeyAOOJNBQTQYXNRB-UHFFFAOYSA-N
XLogP6.25
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934340) is 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2ccc(C3CCCNC3)cc2C(F)(F)F)cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n1CC1CCOCC1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AOOJNBQTQYXNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O3/c37-36(38,39)32-18-24(25-3-1-13-40-19-25)5-10-30(32)31-17-26-20-42-35(44-33(26)45(34(31)46)22-23-11-15-47-16-12-23)43-27-6-8-28(9-7-27)48-29-4-2-14-41-21-29/h5-10,17-18,20,23,25,29,40-41H,1-4,11-16,19,21-22H2,(H,42,43,44).
What are the key properties of 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 662.76 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-2-(4-piperidin-3-yloxyanilino)-6-[4-piperidin-3-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).