6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C36H41F3N6O3 — CID 90210765

IUPAC6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(CC4CCOCC4)c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C36H41F3N6O3/c1-44-15-10-25(22-44)24-2-7-30(32(19-24)36(37,38)39)31-18-26-20-41-35(43-33(26)45(34(31)46)21-23-11-16-47-17-12-23)42-27-3-5-28(6-4-27)48-29-8-13-40-14-9-29/h2-7,18-20,23,25,29,40H,8-17,21-22H2,1H3,(H,41,42,43)
InChIKeyDAJPBITUPALFBM-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.20
Rot. Bonds8

About 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210765) has the molecular formula C36H41F3N6O3 and a molecular weight of 662.76 g/mol. Its IUPAC name is 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210765
Molecular FormulaC36H41F3N6O3
Molecular Weight662.76 g/mol
Exact Mass662.32
IUPAC Name6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(CC4CCOCC4)c3=O)c(C(F)(F)F)c2)C1
InChIInChI=1S/C36H41F3N6O3/c1-44-15-10-25(22-44)24-2-7-30(32(19-24)36(37,38)39)31-18-26-20-41-35(43-33(26)45(34(31)46)21-23-11-16-47-17-12-23)42-27-3-5-28(6-4-27)48-29-8-13-40-14-9-29/h2-7,18-20,23,25,29,40H,8-17,21-22H2,1H3,(H,41,42,43)
InChIKeyDAJPBITUPALFBM-UHFFFAOYSA-N
XLogP6.20
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 90210765) is 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(CC4CCOCC4)c3=O)c(C(F)(F)F)c2)C1.
What is the InChIKey of 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DAJPBITUPALFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O3/c1-44-15-10-25(22-44)24-2-7-30(32(19-24)36(37,38)39)31-18-26-20-41-35(43-33(26)45(34(31)46)21-23-11-16-47-17-12-23)42-27-3-5-28(6-4-27)48-29-8-13-40-14-9-29/h2-7,18-20,23,25,29,40H,8-17,21-22H2,1H3,(H,41,42,43).
What are the key properties of 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 662.76 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-8-(oxan-4-ylmethyl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).