1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one

C28H36Cl2N6O5 — CID 134317964

About 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134317964) has the molecular formula C28H36Cl2N6O5 and a molecular weight of 607.54 g/mol. Its IUPAC name is 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134317964
• Molecular Formula: C28H36Cl2N6O5
• Molecular Weight: 607.54 g/mol
• Exact Mass: 606.21
• IUPAC Name: 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCCN2c3nc(NCCOC)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)CC1
• InChI: InChI=1S/C28H36Cl2N6O5/c1-5-22(37)35-12-10-34(11-13-35)8-6-9-36-26-18(17-32-28(33-26)31-7-14-39-2)15-19(27(36)38)23-24(29)20(40-3)16-21(41-4)25(23)30/h5,15-17,27,38H,1,6-14H2,2-4H3,(H,31,32,33)
• InChIKey: HUUGUFRRLMDXIM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one (CID 134317964) is 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCN2c3nc(NCCOC)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)CC1.

What is the InChIKey of 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HUUGUFRRLMDXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O5/c1-5-22(37)35-12-10-34(11-13-35)8-6-9-36-26-18(17-32-28(33-26)31-7-14-39-2)15-19(27(36)38)23-24(29)20(40-3)16-21(41-4)25(23)30/h5,15-17,27,38H,1,6-14H2,2-4H3,(H,31,32,33).

What are the key properties of 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 607.54 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(2-methoxyethylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134317964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).