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

C27H29N9O — CID 71664150

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

9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 71664150) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 71664150
• Molecular Formula: C27H29N9O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: COCCn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(C)n5)nc3-4)c2)cn1
• InChI: InChI=1S/C27H29N9O/c1-34-10-9-24(33-34)30-27-28-15-20-7-8-22-25(26(20)31-27)23(35(2)32-22)14-18-5-4-6-19(13-18)21-16-29-36(17-21)11-12-37-3/h4-6,9-10,13,15-17H,7-8,11-12,14H2,1-3H3,(H,28,30,31,33)
• InChIKey: QGYNHTKWDSQMIE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 71664150) is 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

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

The canonical SMILES for 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is COCCn1cc(-c2cccc(Cc3c4c(nn3C)CCc3cnc(Nc5ccn(C)n5)nc3-4)c2)cn1.

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

The InChIKey is QGYNHTKWDSQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-34-10-9-24(33-34)30-27-28-15-20-7-8-22-25(26(20)31-27)23(35(2)32-22)14-18-5-4-6-19(13-18)21-16-29-36(17-21)11-12-37-3/h4-6,9-10,13,15-17H,7-8,11-12,14H2,1-3H3,(H,28,30,31,33).

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

9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 495.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[3-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]methyl]-8-methyl-N-(1-methylpyrazol-3-yl)-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 71664150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).