N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C28H31N9O — CID 71664499

About N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 71664499) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 71664499
• Molecular Formula: C28H31N9O
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CCOC)c4)c2)CC3)n1
• InChI: InChI=1S/C28H31N9O/c1-4-36-11-10-25(34-36)31-28-29-16-21-8-9-23-26(27(21)32-28)24(35(2)33-23)15-19-6-5-7-20(14-19)22-17-30-37(18-22)12-13-38-3/h5-7,10-11,14,16-18H,4,8-9,12-13,15H2,1-3H3,(H,29,31,32,34)
• InChIKey: KZXBXGNMGTZACU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 71664499) is N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CCOC)c4)c2)CC3)n1.

What is the InChIKey of N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is KZXBXGNMGTZACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-4-36-11-10-25(34-36)31-28-29-16-21-8-9-23-26(27(21)32-28)24(35(2)33-23)15-19-6-5-7-20(14-19)22-17-30-37(18-22)12-13-38-3/h5-7,10-11,14,16-18H,4,8-9,12-13,15H2,1-3H3,(H,29,31,32,34).

What are the key properties of N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 509.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethylpyrazol-3-yl)-9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 71664499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).