[6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide

C27H35ClN7O3- — CID 163481463

About [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide

[6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide (PubChem CID 163481463) has the molecular formula C27H35ClN7O3- and a molecular weight of 541.08 g/mol. Its IUPAC name is [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide.

Molecular Properties

• Compound Name: [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide
• PubChem CID: 163481463
• Molecular Formula: C27H35ClN7O3-
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.25
• IUPAC Name: [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc([N-]CC4CCOC4)nc3c(NCCN3CCN(C)CC3)n2)c1
• InChI: InChI=1S/C27H35ClN7O3/c1-34-7-9-35(10-8-34)6-5-29-26-25-19(16-31-27(33-25)30-15-18-4-11-38-17-18)12-22(32-26)21-13-20(36-2)14-23(37-3)24(21)28/h12-14,16,18H,4-11,15,17H2,1-3H3,(H-,29,30,31,32,33)/q-1
• InChIKey: CEWVIGBQTOFIMK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide?

The IUPAC name of [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide (CID 163481463) is [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide.

What is the SMILES notation for [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide?

The canonical SMILES for [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide is COc1cc(OC)c(Cl)c(-c2cc3cnc([N-]CC4CCOC4)nc3c(NCCN3CCN(C)CC3)n2)c1.

What is the InChIKey of [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide?

The InChIKey is CEWVIGBQTOFIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN7O3/c1-34-7-9-35(10-8-34)6-5-29-26-25-19(16-31-27(33-25)30-15-18-4-11-38-17-18)12-22(32-26)21-13-20(36-2)14-23(37-3)24(21)28/h12-14,16,18H,4-11,15,17H2,1-3H3,(H-,29,30,31,32,33)/q-1.

What are the key properties of [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide?

[6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide has a molecular weight of 541.08 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-chloro-3,5-dimethoxyphenyl)-8-[2-(4-methylpiperazin-1-yl)ethylamino]pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-ylmethyl)azanide is sourced from PubChem (CID 163481463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).