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

C35H39F3N6O2S — CID 89113827

IUPAC8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CN(C)CCO6)cc5)nc4n(CC4CC4)c3=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H39F3N6O2S/c1-42-15-16-46-31(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(47-2)14-12-23/h5-10,17-19,22-23,31H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41)
InChIKeySAEGKWUNTUVVMU-UHFFFAOYSA-N
MW664.80 g/mol
LogP7.09
Rot. Bonds8

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

8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89113827) has the molecular formula C35H39F3N6O2S and a molecular weight of 664.80 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89113827
Molecular FormulaC35H39F3N6O2S
Molecular Weight664.80 g/mol
Exact Mass664.28
IUPAC Name8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CN(C)CCO6)cc5)nc4n(CC4CC4)c3=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H39F3N6O2S/c1-42-15-16-46-31(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(47-2)14-12-23/h5-10,17-19,22-23,31H,3-4,11-16,20-21H2,1-2H3,(H,39,40,41)
InChIKeySAEGKWUNTUVVMU-UHFFFAOYSA-N
XLogP7.09
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 89113827) is 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CSN1CCC(c2ccc(-c3cc4cnc(Nc5ccc(C6CN(C)CCO6)cc5)nc4n(CC4CC4)c3=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SAEGKWUNTUVVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O2S/c1-42-15-16-46-31(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(47-2)14-12-23/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-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-(cyclopropylmethyl)-2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-(1-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 664.80 g/mol, XLogP of 7.09, 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-methylsulfanylpiperidin-4-yl)-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89113827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).