1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C27H32ClFN6O — CID 153292504

About 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 153292504) has the molecular formula C27H32ClFN6O and a molecular weight of 511.05 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 153292504
• Molecular Formula: C27H32ClFN6O
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.23
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=c1\nc(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2n1CC(C)(C)C
• InChI: InChI=1S/C27H32ClFN6O/c1-7-22(36)33-13-17(3)34(14-16(33)2)25-19-12-20(28)23(18-10-8-9-11-21(18)29)31-24(19)35(26(30)32-25)15-27(4,5)6/h7-12,16-17,30H,1,13-15H2,2-6H3/b30-26+/t16-,17+/m1/s1
• InChIKey: FZDSJFMENKPATM-NXEOMEGFSA-N
• XLogP: 5.03
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 153292504) is 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is [H]/N=c1\nc(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2n1CC(C)(C)C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is FZDSJFMENKPATM-NXEOMEGFSA-N. The full InChI is InChI=1S/C27H32ClFN6O/c1-7-22(36)33-13-17(3)34(14-16(33)2)25-19-12-20(28)23(18-10-8-9-11-21(18)29)31-24(19)35(26(30)32-25)15-27(4,5)6/h7-12,16-17,30H,1,13-15H2,2-6H3/b30-26+/t16-,17+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 511.05 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-iminopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 153292504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).