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

C27H34N8O5 — CID 22329866

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

4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 22329866) has the molecular formula C27H34N8O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
• PubChem CID: 22329866
• Molecular Formula: C27H34N8O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.27
• IUPAC Name: 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc2cnc(Nc3ccc(N4CCN(C(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C27H34N8O5/c1-27(2,3)40-25(37)30-20-14-17-15-29-24(32-22(17)35(23(20)36)18-6-4-5-7-18)31-21-9-8-19(16-28-21)33-10-12-34(13-11-33)26(38)39/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,30,37)(H,38,39)(H,28,29,31,32)
• InChIKey: PMGDDXROBAKXNL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 154.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid (CID 22329866) is 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1cc2cnc(Nc3ccc(N4CCN(C(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is PMGDDXROBAKXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O5/c1-27(2,3)40-25(37)30-20-14-17-15-29-24(32-22(17)35(23(20)36)18-6-4-5-7-18)31-21-9-8-19(16-28-21)33-10-12-34(13-11-33)26(38)39/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,30,37)(H,38,39)(H,28,29,31,32).

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

4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[8-cyclopentyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22329866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).