6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C33H35ClN6O2 — CID 168724697

About 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724697) has the molecular formula C33H35ClN6O2 and a molecular weight of 585.14 g/mol. Its IUPAC name is 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724697
• Molecular Formula: C33H35ClN6O2
• Molecular Weight: 585.14 g/mol
• Exact Mass: 584.26
• IUPAC Name: 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=[18O])N1CCN(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4ccccc4C=C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H35ClN6O2/c1-7-22-12-10-11-13-24(22)29-26(34)18-25-31(39-17-16-38(19-21(39)6)27(41)9-3)37-33(42)40(32(25)36-29)30-23(8-2)14-15-35-28(30)20(4)5/h7,9-15,18,20-21H,1,3,8,16-17,19H2,2,4-6H3/t21-/m0/s1/i41+2
• InChIKey: GNOTTYMJLSDNQT-ZAPIZDQNSA-N
• XLogP: 6.05
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	6.05
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-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 168724697) is 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=[18O])N1CCN(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4ccccc4C=C)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is GNOTTYMJLSDNQT-ZAPIZDQNSA-N. The full InChI is InChI=1S/C33H35ClN6O2/c1-7-22-12-10-11-13-24(22)29-26(34)18-25-31(39-17-16-38(19-21(39)6)27(41)9-3)37-33(42)40(32(25)36-29)30-23(8-2)14-15-35-28(30)20(4)5/h7,9-15,18,20-21H,1,3,8,16-17,19H2,2,4-6H3/t21-/m0/s1/i41+2.

What are the key properties of 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 585.14 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-ethenylphenyl)-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-(18O)prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).