6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

C27H30Cl2N6O5 — CID 118295695

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295695) has the molecular formula C27H30Cl2N6O5 and a molecular weight of 589.48 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295695
• Molecular Formula: C27H30Cl2N6O5
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.17
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(NCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCC4COC4)nc32)C1
• InChI: InChI=1S/C27H30Cl2N6O5/c1-4-21(36)34-11-17(12-34)30-5-6-35-25-16(10-32-27(33-25)31-9-15-13-40-14-15)7-18(26(35)37)22-23(28)19(38-2)8-20(39-3)24(22)29/h4,7-8,10,15,17,30H,1,5-6,9,11-14H2,2-3H3,(H,31,32,33)
• InChIKey: FYMRDUYQJMKXLE-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295695) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(NCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NCC4COC4)nc32)C1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FYMRDUYQJMKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N6O5/c1-4-21(36)34-11-17(12-34)30-5-6-35-25-16(10-32-27(33-25)31-9-15-13-40-14-15)7-18(26(35)37)22-23(28)19(38-2)8-20(39-3)24(22)29/h4,7-8,10,15,17,30H,1,5-6,9,11-14H2,2-3H3,(H,31,32,33).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 589.48 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxetan-3-ylmethylamino)-8-[2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).