4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C20H24ClN7O3 — CID 170310677

About 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 170310677) has the molecular formula C20H24ClN7O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 170310677
• Molecular Formula: C20H24ClN7O3
• Molecular Weight: 445.91 g/mol
• Exact Mass: 445.16
• IUPAC Name: 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN1CCCC1COc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2ccc(Cl)nc2n1
• InChI: InChI=1S/C20H24ClN7O3/c1-26-8-2-3-14(26)12-31-19-24-17-15(4-5-16(21)23-17)18(25-19)27-9-10-28(20(29)30)13(11-27)6-7-22/h4-5,13-14H,2-3,6,8-12H2,1H3,(H,29,30)
• InChIKey: CNISNHLBODVYDK-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 118.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.91
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 170310677) is 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CCCC1COc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2ccc(Cl)nc2n1.

What is the InChIKey of 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is CNISNHLBODVYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O3/c1-26-8-2-3-14(26)12-31-19-24-17-15(4-5-16(21)23-17)18(25-19)27-9-10-28(20(29)30)13(11-27)6-7-22/h4-5,13-14H,2-3,6,8-12H2,1H3,(H,29,30).

What are the key properties of 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 445.91 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170310677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).