6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C38H33Cl2F3N6O2 — CID 70934395

IUPAC6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(-c6cccn6C)cc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1
InChIInChI=1S/C38H33Cl2F3N6O2/c1-47-16-13-28(14-17-47)51-27-11-9-26(10-12-27)45-37-44-21-25-18-29(34-31(39)19-24(20-32(34)40)33-8-5-15-48(33)2)36(50)49(35(25)46-37)22-23-6-3-4-7-30(23)38(41,42)43/h3-12,15,18-21,28H,13-14,16-17,22H2,1-2H3,(H,44,45,46)
InChIKeyRZMGAQDBYXWZEE-UHFFFAOYSA-N
MW733.62 g/mol
LogP9.05
Rot. Bonds8

About 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934395) has the molecular formula C38H33Cl2F3N6O2 and a molecular weight of 733.62 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934395
Molecular FormulaC38H33Cl2F3N6O2
Molecular Weight733.62 g/mol
Exact Mass732.20
IUPAC Name6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(-c6cccn6C)cc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1
InChIInChI=1S/C38H33Cl2F3N6O2/c1-47-16-13-28(14-17-47)51-27-11-9-26(10-12-27)45-37-44-21-25-18-29(34-31(39)19-24(20-32(34)40)33-8-5-15-48(33)2)36(50)49(35(25)46-37)22-23-6-3-4-7-30(23)38(41,42)43/h3-12,15,18-21,28H,13-14,16-17,22H2,1-2H3,(H,44,45,46)
InChIKeyRZMGAQDBYXWZEE-UHFFFAOYSA-N
XLogP9.05
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.62
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934395) is 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCC(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cc(-c6cccn6C)cc5Cl)c(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.
What is the InChIKey of 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RZMGAQDBYXWZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2F3N6O2/c1-47-16-13-28(14-17-47)51-27-11-9-26(10-12-27)45-37-44-21-25-18-29(34-31(39)19-24(20-32(34)40)33-8-5-15-48(33)2)36(50)49(35(25)46-37)22-23-6-3-4-7-30(23)38(41,42)43/h3-12,15,18-21,28H,13-14,16-17,22H2,1-2H3,(H,44,45,46).
What are the key properties of 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 733.62 g/mol, XLogP of 9.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(1-methylpyrrol-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).