6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

C31H39Cl2N7O5 — CID 118295827

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295827) has the molecular formula C31H39Cl2N7O5 and a molecular weight of 660.60 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295827
• Molecular Formula: C31H39Cl2N7O5
• Molecular Weight: 660.60 g/mol
• Exact Mass: 659.24
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(CC)CC4)nc32)C1
• InChI: InChI=1S/C31H39Cl2N7O5/c1-5-25(41)39-18-21(19-39)45-14-13-40-29-20(17-35-31(36-29)34-7-8-38-11-9-37(6-2)10-12-38)15-22(30(40)42)26-27(32)23(43-3)16-24(44-4)28(26)33/h5,15-17,21H,1,6-14,18-19H2,2-4H3,(H,34,35,36)
• InChIKey: ZELUDNIRCNOVHB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295827) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(CC)CC4)nc32)C1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZELUDNIRCNOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O5/c1-5-25(41)39-18-21(19-39)45-14-13-40-29-20(17-35-31(36-29)34-7-8-38-11-9-37(6-2)10-12-38)15-22(30(40)42)26-27(32)23(43-3)16-24(44-4)28(26)33/h5,15-17,21H,1,6-14,18-19H2,2-4H3,(H,34,35,36).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 660.60 g/mol, XLogP of 3.25, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethylamino]-8-[2-(1-prop-2-enoylazetidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).