methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C36H30ClFN6O4 — CID 11856493

IUPACmethyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)ccc12
InChIInChI=1S/C36H30ClFN6O4/c1-46-25-9-4-22(5-10-25)20-44(21-23-6-11-26(47-2)12-7-23)32-15-13-27-33(40-31-16-17-39-19-29(31)36(45)48-3)42-35(43-34(27)41-32)28-18-24(37)8-14-30(28)38/h4-19H,20-21H2,1-3H3,(H,39,40,41,42,43)
InChIKeyYULRRSQFKHEANS-UHFFFAOYSA-N
MW665.13 g/mol
LogP7.63
Rot. Bonds11

About methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 11856493) has the molecular formula C36H30ClFN6O4 and a molecular weight of 665.13 g/mol. Its IUPAC name is methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID11856493
Molecular FormulaC36H30ClFN6O4
Molecular Weight665.13 g/mol
Exact Mass664.20
IUPAC Namemethyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)ccc12
InChIInChI=1S/C36H30ClFN6O4/c1-46-25-9-4-22(5-10-25)20-44(21-23-6-11-26(47-2)12-7-23)32-15-13-27-33(40-31-16-17-39-19-29(31)36(45)48-3)42-35(43-34(27)41-32)28-18-24(37)8-14-30(28)38/h4-19H,20-21H2,1-3H3,(H,39,40,41,42,43)
InChIKeyYULRRSQFKHEANS-UHFFFAOYSA-N
XLogP7.63
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.13
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 11856493) is methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)ccc12.
What is the InChIKey of methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is YULRRSQFKHEANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClFN6O4/c1-46-25-9-4-22(5-10-25)20-44(21-23-6-11-26(47-2)12-7-23)32-15-13-27-33(40-31-16-17-39-19-29(31)36(45)48-3)42-35(43-34(27)41-32)28-18-24(37)8-14-30(28)38/h4-19H,20-21H2,1-3H3,(H,39,40,41,42,43).
What are the key properties of methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 665.13 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[bis[(4-methoxyphenyl)methyl]amino]-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 11856493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).