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

C33H35ClN6O2 — CID 168724770

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

6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724770) has the molecular formula C33H35ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724770
• Molecular Formula: C33H35ClN6O2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.26
• IUPAC Name: 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: [2H]C([2H])=C(C)c1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C33H35ClN6O2/c1-8-27(41)38-15-16-39(22(7)18-38)31-25-17-26(34)29(24-12-10-9-11-23(24)19(2)3)36-32(25)40(33(42)37-31)30-21(6)13-14-35-28(30)20(4)5/h8-14,17,20,22H,1-2,15-16,18H2,3-7H3/t22-/m0/s1/i2D2
• InChIKey: JPPUMTKTZZAPRE-XZVOTQISSA-N
• XLogP: 6.18
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.18
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-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 168724770) is 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is [2H]C([2H])=C(C)c1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.

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

The InChIKey is JPPUMTKTZZAPRE-XZVOTQISSA-N. The full InChI is InChI=1S/C33H35ClN6O2/c1-8-27(41)38-15-16-39(22(7)18-38)31-25-17-26(34)29(24-12-10-9-11-23(24)19(2)3)36-32(25)40(33(42)37-31)30-21(6)13-14-35-28(30)20(4)5/h8-14,17,20,22H,1-2,15-16,18H2,3-7H3/t22-/m0/s1/i2D2.

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

6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 585.15 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[2-(1,1-dideuterioprop-1-en-2-yl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).