2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile

C33H40N8O3 — CID 166651706

About 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile

2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile (PubChem CID 166651706) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile
• PubChem CID: 166651706
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc4c(c3)OC[C@@H]3CN(C5CCN(CC#N)CC5)CCN43)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C33H40N8O3/c1-21-27-18-35-33(37-31(27)41(25-5-3-4-6-25)32(43)30(21)22(2)42)36-23-7-8-28-29(17-23)44-20-26-19-39(15-16-40(26)28)24-9-12-38(13-10-24)14-11-34/h7-8,17-18,24-26H,3-6,9-10,12-16,19-20H2,1-2H3,(H,35,36,37)/t26-/m0/s1
• InChIKey: KUFHQMBDMRZGKD-SANMLTNESA-N
• XLogP: 4.03
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile (CID 166651706) is 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile is CC(=O)c1c(C)c2cnc(Nc3ccc4c(c3)OC[C@@H]3CN(C5CCN(CC#N)CC5)CCN43)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile?

The InChIKey is KUFHQMBDMRZGKD-SANMLTNESA-N. The full InChI is InChI=1S/C33H40N8O3/c1-21-27-18-35-33(37-31(27)41(25-5-3-4-6-25)32(43)30(21)22(2)42)36-23-7-8-28-29(17-23)44-20-26-19-39(15-16-40(26)28)24-9-12-38(13-10-24)14-11-34/h7-8,17-18,24-26H,3-6,9-10,12-16,19-20H2,1-2H3,(H,35,36,37)/t26-/m0/s1.

What are the key properties of 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile?

2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile has a molecular weight of 596.74 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4aS)-8-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 166651706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).