8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C35H35F3N6O2 — CID 90210805

IUPAC8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(-c6cccn6C)cc5C(F)(F)F)c(=O)n(C5CCCC5)c4n3)cc2)C1
InChIInChI=1S/C35H35F3N6O2/c1-42-16-17-46-31(21-42)22-9-12-25(13-10-22)40-34-39-20-24-18-28(33(45)44(32(24)41-34)26-6-3-4-7-26)27-14-11-23(19-29(27)35(36,37)38)30-8-5-15-43(30)2/h5,8-15,18-20,26,31H,3-4,6-7,16-17,21H2,1-2H3,(H,39,40,41)
InChIKeyGLPICOYZDFUWFZ-UHFFFAOYSA-N
MW628.70 g/mol
LogP7.34
Rot. Bonds6

About 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210805) has the molecular formula C35H35F3N6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210805
Molecular FormulaC35H35F3N6O2
Molecular Weight628.70 g/mol
Exact Mass628.28
IUPAC Name8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(-c6cccn6C)cc5C(F)(F)F)c(=O)n(C5CCCC5)c4n3)cc2)C1
InChIInChI=1S/C35H35F3N6O2/c1-42-16-17-46-31(21-42)22-9-12-25(13-10-22)40-34-39-20-24-18-28(33(45)44(32(24)41-34)26-6-3-4-7-26)27-14-11-23(19-29(27)35(36,37)38)30-8-5-15-43(30)2/h5,8-15,18-20,26,31H,3-4,6-7,16-17,21H2,1-2H3,(H,39,40,41)
InChIKeyGLPICOYZDFUWFZ-UHFFFAOYSA-N
XLogP7.34
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 90210805) is 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(-c6cccn6C)cc5C(F)(F)F)c(=O)n(C5CCCC5)c4n3)cc2)C1.
What is the InChIKey of 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GLPICOYZDFUWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O2/c1-42-16-17-46-31(21-42)22-9-12-25(13-10-22)40-34-39-20-24-18-28(33(45)44(32(24)41-34)26-6-3-4-7-26)27-14-11-23(19-29(27)35(36,37)38)30-8-5-15-43(30)2/h5,8-15,18-20,26,31H,3-4,6-7,16-17,21H2,1-2H3,(H,39,40,41).
What are the key properties of 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 628.70 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylpyrrol-2-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).