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

C27H29N9O — CID 71664393

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

N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 71664393) has the molecular formula C27H29N9O and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 71664393
• Molecular Formula: C27H29N9O
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.25
• IUPAC Name: N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1
• InChI: InChI=1S/C27H29N9O/c1-34-17-21(16-29-34)19-6-4-5-18(13-19)14-23-25-22(32-35(23)2)8-7-20-15-28-27(31-26(20)25)30-24-9-10-36(33-24)11-12-37-3/h4-6,9-10,13,15-17H,7-8,11-12,14H2,1-3H3,(H,28,30,31,33)
• InChIKey: ISJBELANSICSFT-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 N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 71664393) is N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

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

The canonical SMILES for N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(C)c4)c2)CC3)n1.

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

The InChIKey is ISJBELANSICSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O/c1-34-17-21(16-29-34)19-6-4-5-18(13-19)14-23-25-22(32-35(23)2)8-7-20-15-28-27(31-26(20)25)30-24-9-10-36(33-24)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 N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-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 N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 71664393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).