N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine

C31H36N8O — CID 158946046

About N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine (PubChem CID 158946046) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine.

Molecular Properties

• Compound Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine
• PubChem CID: 158946046
• Molecular Formula: C31H36N8O
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.30
• IUPAC Name: N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine
• SMILES: CCN1CCN(c2ccc(Nc3ncc4cc(-c5cc(C)cc(OC)c5)c5cnn(C(C)C)c5c4n3)nc2)CC1
• InChI: InChI=1S/C31H36N8O/c1-6-37-9-11-38(12-10-37)24-7-8-28(32-18-24)35-31-33-17-23-16-26(22-13-21(4)14-25(15-22)40-5)27-19-34-39(20(2)3)30(27)29(23)36-31/h7-8,13-20H,6,9-12H2,1-5H3,(H,32,33,35,36)
• InChIKey: LUDRBSVSVYLNGJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine?

The IUPAC name of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine (CID 158946046) is N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine.

What is the SMILES notation for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine?

The canonical SMILES for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine is CCN1CCN(c2ccc(Nc3ncc4cc(-c5cc(C)cc(OC)c5)c5cnn(C(C)C)c5c4n3)nc2)CC1.

What is the InChIKey of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine?

The InChIKey is LUDRBSVSVYLNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-6-37-9-11-38(12-10-37)24-7-8-28(32-18-24)35-31-33-17-23-16-26(22-13-21(4)14-25(15-22)40-5)27-19-34-39(20(2)3)30(27)29(23)36-31/h7-8,13-20H,6,9-12H2,1-5H3,(H,32,33,35,36).

What are the key properties of N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine?

N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine has a molecular weight of 536.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-(3-methoxy-5-methylphenyl)-1-propan-2-ylpyrazolo[4,3-h]quinazolin-8-amine is sourced from PubChem (CID 158946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).