methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate

C27H29Cl2FN6O2 — CID 11548572

About methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11548572) has the molecular formula C27H29Cl2FN6O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 11548572
• Molecular Formula: C27H29Cl2FN6O2
• Molecular Weight: 559.47 g/mol
• Exact Mass: 558.17
• IUPAC Name: methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)[C@H](C)C2)c(Cl)c1
• InChI: InChI=1S/C27H29Cl2FN6O2/c1-16-5-4-8-36(16)27-32-23(18-6-7-22(30)20(28)11-18)13-24(33-27)35-10-9-34(15-17(35)2)25-21(29)12-19(14-31-25)26(37)38-3/h6-7,11-14,16-17H,4-5,8-10,15H2,1-3H3/t16?,17-/m1/s1
• InChIKey: YEFYGIYSQVQNET-ZYMOGRSISA-N
• XLogP: 5.47
• TPSA: 74.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate (CID 11548572) is methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3cc(-c4ccc(F)c(Cl)c4)nc(N4CCCC4C)n3)[C@H](C)C2)c(Cl)c1.

What is the InChIKey of methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is YEFYGIYSQVQNET-ZYMOGRSISA-N. The full InChI is InChI=1S/C27H29Cl2FN6O2/c1-16-5-4-8-36(16)27-32-23(18-6-7-22(30)20(28)11-18)13-24(33-27)35-10-9-34(15-17(35)2)25-21(29)12-19(14-31-25)26(37)38-3/h6-7,11-14,16-17H,4-5,8-10,15H2,1-3H3/t16?,17-/m1/s1.

What are the key properties of methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate?

methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 559.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11548572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).