4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid

C23H25Br2N7O3 — CID 175022940

About 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid

4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175022940) has the molecular formula C23H25Br2N7O3 and a molecular weight of 607.31 g/mol. Its IUPAC name is 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 175022940
• Molecular Formula: C23H25Br2N7O3
• Molecular Weight: 607.31 g/mol
• Exact Mass: 605.04
• IUPAC Name: 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(c2ccc(Nc3ncc4c(CBr)c(Br)c(=O)n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C23H25Br2N7O3/c24-11-16-17-13-27-22(29-20(17)32(21(33)19(16)25)14-3-1-2-4-14)28-18-6-5-15(12-26-18)30-7-9-31(10-8-30)23(34)35/h5-6,12-14H,1-4,7-11H2,(H,34,35)(H,26,27,28,29)
• InChIKey: MFTSOXQYMBSVBA-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.31
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid (CID 175022940) is 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(Nc3ncc4c(CBr)c(Br)c(=O)n(C5CCCC5)c4n3)nc2)CC1.

What is the InChIKey of 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid?

The InChIKey is MFTSOXQYMBSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N7O3/c24-11-16-17-13-27-22(29-20(17)32(21(33)19(16)25)14-3-1-2-4-14)28-18-6-5-15(12-26-18)30-7-9-31(10-8-30)23(34)35/h5-6,12-14H,1-4,7-11H2,(H,34,35)(H,26,27,28,29).

What are the key properties of 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid?

4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 607.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[6-bromo-5-(bromomethyl)-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175022940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).