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

C35H39F3N6O4S — CID 71249795

IUPAC8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(=O)=O)CC6)cc5C(F)(F)F)c(=O)n(CC5CC5)c4n3)cc2)C1
InChIInChI=1S/C35H39F3N6O4S/c1-42-15-16-48-31(21-42)24-5-8-27(9-6-24)40-34-39-19-26-17-29(33(45)44(32(26)41-34)20-22-3-4-22)28-10-7-25(18-30(28)35(36,37)38)23-11-13-43(14-12-23)49(2,46)47/h5-10,17-19,22-23,31H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41)
InChIKeyWXYRMBMLADPUKJ-UHFFFAOYSA-N
MW696.80 g/mol
LogP5.77
Rot. Bonds8

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

8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249795) has the molecular formula C35H39F3N6O4S and a molecular weight of 696.80 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249795
Molecular FormulaC35H39F3N6O4S
Molecular Weight696.80 g/mol
Exact Mass696.27
IUPAC Name8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(=O)=O)CC6)cc5C(F)(F)F)c(=O)n(CC5CC5)c4n3)cc2)C1
InChIInChI=1S/C35H39F3N6O4S/c1-42-15-16-48-31(21-42)24-5-8-27(9-6-24)40-34-39-19-26-17-29(33(45)44(32(26)41-34)20-22-3-4-22)28-10-7-25(18-30(28)35(36,37)38)23-11-13-43(14-12-23)49(2,46)47/h5-10,17-19,22-23,31H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41)
InChIKeyWXYRMBMLADPUKJ-UHFFFAOYSA-N
XLogP5.77
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 71249795) is 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCOC(c2ccc(Nc3ncc4cc(-c5ccc(C6CCN(S(C)(=O)=O)CC6)cc5C(F)(F)F)c(=O)n(CC5CC5)c4n3)cc2)C1.
What is the InChIKey of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WXYRMBMLADPUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O4S/c1-42-15-16-48-31(21-42)24-5-8-27(9-6-24)40-34-39-19-26-17-29(33(45)44(32(26)41-34)20-22-3-4-22)28-10-7-25(18-30(28)35(36,37)38)23-11-13-43(14-12-23)49(2,46)47/h5-10,17-19,22-23,31H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41).
What are the key properties of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 696.80 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfonylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).