6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C29H33ClF2N6O2 — CID 146235758

About 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235758) has the molecular formula C29H33ClF2N6O2 and a molecular weight of 571.07 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235758
• Molecular Formula: C29H33ClF2N6O2
• Molecular Weight: 571.07 g/mol
• Exact Mass: 570.23
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-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(-c3c(CC)cccc3CC)c3nc(N4CCC(F)(F)C4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H33ClF2N6O2/c1-5-19-9-8-10-20(6-2)24(19)38-26-21(15-22(30)27(33-26)36-12-11-29(31,32)17-36)25(34-28(38)40)37-14-13-35(16-18(37)4)23(39)7-3/h7-10,15,18H,3,5-6,11-14,16-17H2,1-2,4H3/t18-/m0/s1
• InChIKey: QWFQQTJBVLQLMN-SFHVURJKSA-N
• XLogP: 4.63
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.07
LogP ≤ 5	4.63
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 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235758) is 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-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-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-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(-c3c(CC)cccc3CC)c3nc(N4CCC(F)(F)C4)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is QWFQQTJBVLQLMN-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33ClF2N6O2/c1-5-19-9-8-10-20(6-2)24(19)38-26-21(15-22(30)27(33-26)36-12-11-29(31,32)17-36)25(34-28(38)40)37-14-13-35(16-18(37)4)23(39)7-3/h7-10,15,18H,3,5-6,11-14,16-17H2,1-2,4H3/t18-/m0/s1.

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

6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 571.07 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,6-diethylphenyl)-7-(3,3-difluoropyrrolidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).