6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C28H32Cl2N6O4 — CID 118295681

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295681) has the molecular formula C28H32Cl2N6O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295681
• Molecular Formula: C28H32Cl2N6O4
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.19
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CC2(Cn3c(=O)c(-c4c(Cl)c(OC)cc(OC)c4Cl)cc4cnc(NC)nc43)CC2)CC1
• InChI: InChI=1S/C28H32Cl2N6O4/c1-5-21(37)35-10-8-34(9-11-35)15-28(6-7-28)16-36-25-17(14-32-27(31-2)33-25)12-18(26(36)38)22-23(29)19(39-3)13-20(40-4)24(22)30/h5,12-14H,1,6-11,15-16H2,2-4H3,(H,31,32,33)
• InChIKey: QMXGFRWKHLJTJA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295681) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CC2(Cn3c(=O)c(-c4c(Cl)c(OC)cc(OC)c4Cl)cc4cnc(NC)nc43)CC2)CC1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QMXGFRWKHLJTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O4/c1-5-21(37)35-10-8-34(9-11-35)15-28(6-7-28)16-36-25-17(14-32-27(31-2)33-25)12-18(26(36)38)22-23(29)19(39-3)13-20(40-4)24(22)30/h5,12-14H,1,6-11,15-16H2,2-4H3,(H,31,32,33).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 587.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[[1-[(4-prop-2-enoylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).