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

C24H23ClFN7O2 — CID 58835245

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12
InChIInChI=1S/C24H23ClFN7O2/c1-33(2)11-10-28-20-7-5-15-21(29-19-8-9-27-13-17(19)24(34)35-3)31-23(32-22(15)30-20)16-12-14(25)4-6-18(16)26/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,29,30,31,32)
InChIKeyGTTRRLRKAJLOBA-UHFFFAOYSA-N
MW495.95 g/mol
LogP4.38
Rot. Bonds8

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

methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 58835245) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
PubChem CID58835245
Molecular FormulaC24H23ClFN7O2
Molecular Weight495.95 g/mol
Exact Mass495.16
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12
InChIInChI=1S/C24H23ClFN7O2/c1-33(2)11-10-28-20-7-5-15-21(29-19-8-9-27-13-17(19)24(34)35-3)31-23(32-22(15)30-20)16-12-14(25)4-6-18(16)26/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,29,30,31,32)
InChIKeyGTTRRLRKAJLOBA-UHFFFAOYSA-N
XLogP4.38
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate 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 methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 58835245) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is GTTRRLRKAJLOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c1-33(2)11-10-28-20-7-5-15-21(29-19-8-9-27-13-17(19)24(34)35-3)31-23(32-22(15)30-20)16-12-14(25)4-6-18(16)26/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,29,30,31,32).
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 495.95 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58835245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).