6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C30H27ClFN5O2 — CID 146254424

About 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254424) has the molecular formula C30H27ClFN5O2 and a molecular weight of 544.03 g/mol. Its IUPAC name is 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254424
• Molecular Formula: C30H27ClFN5O2
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.18
• IUPAC Name: 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n([C@@H]3CCc4ccccc43)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H27ClFN5O2/c1-3-26(38)35-14-15-36(18(2)17-35)28-22-16-23(31)27(21-10-6-7-11-24(21)32)33-29(22)37(30(39)34-28)25-13-12-19-8-4-5-9-20(19)25/h3-11,16,18,25H,1,12-15,17H2,2H3/t18-,25+/m0/s1
• InChIKey: HTLFWPNMDFKXJG-AVRWGWEMSA-N
• XLogP: 5.01
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
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 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254424) is 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n([C@@H]3CCc4ccccc43)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is HTLFWPNMDFKXJG-AVRWGWEMSA-N. The full InChI is InChI=1S/C30H27ClFN5O2/c1-3-26(38)35-14-15-36(18(2)17-35)28-22-16-23(31)27(21-10-6-7-11-24(21)32)33-29(22)37(30(39)34-28)25-13-12-19-8-4-5-9-20(19)25/h3-11,16,18,25H,1,12-15,17H2,2H3/t18-,25+/m0/s1.

What are the key properties of 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 544.03 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).