2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde

C22H24ClN7O — CID 156701980

About 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde

2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde (PubChem CID 156701980) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde
• PubChem CID: 156701980
• Molecular Formula: C22H24ClN7O
• Molecular Weight: 437.94 g/mol
• Exact Mass: 437.17
• IUPAC Name: 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde
• SMILES: CN1C(C=O)=CCN1N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C22H24ClN7O/c1-28-16(14-31)7-11-30(28)29-10-8-18-20(13-29)26-22(23)27-21(18)24-9-6-15-12-25-19-5-3-2-4-17(15)19/h2-5,7,12,14,25H,6,8-11,13H2,1H3,(H,24,26,27)
• InChIKey: KUOFTLZONVNGAH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.94
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde?

The IUPAC name of 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde (CID 156701980) is 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde.

What is the SMILES notation for 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde?

The canonical SMILES for 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde is CN1C(C=O)=CCN1N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1.

What is the InChIKey of 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde?

The InChIKey is KUOFTLZONVNGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-28-16(14-31)7-11-30(28)29-10-8-18-20(13-29)26-22(23)27-21(18)24-9-6-15-12-25-19-5-3-2-4-17(15)19/h2-5,7,12,14,25H,6,8-11,13H2,1H3,(H,24,26,27).

What are the key properties of 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde?

2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde has a molecular weight of 437.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methyl-3H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 156701980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).