N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C41H39Cl3F2N12O2 — CID 158414235

About N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 158414235) has the molecular formula C41H39Cl3F2N12O2 and a molecular weight of 876.20 g/mol. Its IUPAC name is N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 Name: N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 158414235
• Molecular Formula: C41H39Cl3F2N12O2
• Molecular Weight: 876.20 g/mol
• Exact Mass: 874.24
• IUPAC Name: N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: CN(C)CCNc1ccc2c(Cl)nc(-c3cc(Cl)ccc3F)nc2n1.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12
• InChI: InChI=1S/C24H23ClFN7O2.C17H16Cl2FN5/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;1-25(2)8-7-21-14-6-4-11-15(19)23-17(24-16(11)22-14)12-9-10(18)3-5-13(12)20/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,29,30,31,32);3-6,9H,7-8H2,1-2H3,(H,21,22,23,24)
• InChIKey: GZRNNKVXTXOGCV-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.20
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 158414235) is N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is CN(C)CCNc1ccc2c(Cl)nc(-c3cc(Cl)ccc3F)nc2n1.COC(=O)c1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nc(NCCN(C)C)ccc12.

What is the InChIKey of N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 GZRNNKVXTXOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2.C17H16Cl2FN5/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;1-25(2)8-7-21-14-6-4-11-15(19)23-17(24-16(11)22-14)12-9-10(18)3-5-13(12)20/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,29,30,31,32);3-6,9H,7-8H2,1-2H3,(H,21,22,23,24).

What are the key properties of N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 876.20 g/mol, XLogP of 8.49, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;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 158414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).