6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one

C38H37ClN6O2 — CID 168724787

About 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724787) has the molecular formula C38H37ClN6O2 and a molecular weight of 645.21 g/mol. Its IUPAC name is 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724787
• Molecular Formula: C38H37ClN6O2
• Molecular Weight: 645.21 g/mol
• Exact Mass: 644.27
• IUPAC Name: 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(/C=C/c5ccccc5)c4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C38H37ClN6O2/c1-6-32(46)43-19-20-44(26(5)23-43)36-30-22-31(39)34(29-14-10-13-28(21-29)16-15-27-11-8-7-9-12-27)41-37(30)45(38(47)42-36)35-25(4)17-18-40-33(35)24(2)3/h6-18,21-22,24,26H,1,19-20,23H2,2-5H3/b16-15+/t26-/m0/s1
• InChIKey: GXIYZZSGRAAQIK-OXVFXORMSA-N
• XLogP: 7.32
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.21
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one (CID 168724787) is 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(/C=C/c5ccccc5)c4)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is GXIYZZSGRAAQIK-OXVFXORMSA-N. The full InChI is InChI=1S/C38H37ClN6O2/c1-6-32(46)43-19-20-44(26(5)23-43)36-30-22-31(39)34(29-14-10-13-28(21-29)16-15-27-11-8-7-9-12-27)41-37(30)45(38(47)42-36)35-25(4)17-18-40-33(35)24(2)3/h6-18,21-22,24,26H,1,19-20,23H2,2-5H3/b16-15+/t26-/m0/s1.

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

6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 645.21 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[3-[(E)-2-phenylethenyl]phenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).