2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile

C27H28ClFN6O2 — CID 164515233

About 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164515233) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164515233
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(CC#N)C1
• InChI: InChI=1S/C27H28ClFN6O2/c1-5-22(36)33-12-13-34(17(15-33)10-11-30)25-19-14-20(28)23(18-8-6-7-9-21(18)29)31-24(19)35(26(37)32-25)16-27(2,3)4/h5-9,14,17H,1,10,12-13,15-16H2,2-4H3
• InChIKey: NSUCWPNUVPCSEK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 95.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164515233) is 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(CC#N)C1.

What is the InChIKey of 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is NSUCWPNUVPCSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-5-22(36)33-12-13-34(17(15-33)10-11-30)25-19-14-20(28)23(18-8-6-7-9-21(18)29)31-24(19)35(26(37)32-25)16-27(2,3)4/h5-9,14,17H,1,10,12-13,15-16H2,2-4H3.

What are the key properties of 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 523.01 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164515233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).