methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C26H27ClN6O5 — CID 58666447

About methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate

methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58666447) has the molecular formula C26H27ClN6O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 58666447
• Molecular Formula: C26H27ClN6O5
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.17
• IUPAC Name: methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1c(-c2nccn2C)c2cnc(N3CCC[C@H]3CO)nc2n(Cc2ccc(OC)c(Cl)c2)c1=O
• InChI: InChI=1S/C26H27ClN6O5/c1-31-10-8-28-23(31)20-17-12-29-26(32-9-4-5-16(32)14-34)30-22(17)33(24(35)21(20)25(36)38-3)13-15-6-7-19(37-2)18(27)11-15/h6-8,10-12,16,34H,4-5,9,13-14H2,1-3H3/t16-/m0/s1
• InChIKey: QMOHAEIHMVNIFT-INIZCTEOSA-N
• XLogP: 2.65
• TPSA: 124.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 58666447) is methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1c(-c2nccn2C)c2cnc(N3CCC[C@H]3CO)nc2n(Cc2ccc(OC)c(Cl)c2)c1=O.

What is the InChIKey of methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is QMOHAEIHMVNIFT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27ClN6O5/c1-31-10-8-28-23(31)20-17-12-29-26(32-9-4-5-16(32)14-34)30-22(17)33(24(35)21(20)25(36)38-3)13-15-6-7-19(37-2)18(27)11-15/h6-8,10-12,16,34H,4-5,9,13-14H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 538.99 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[(3-chloro-4-methoxyphenyl)methyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(1-methylimidazol-2-yl)-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58666447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).