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

C29H32N10O2 — CID 71664148

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

2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 71664148) has the molecular formula C29H32N10O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 71664148
• Molecular Formula: C29H32N10O2
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: COCCn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CC(=O)N(C)C)n5)nc3-4)cc2)cn1
• InChI: InChI=1S/C29H32N10O2/c1-36(2)25(40)18-39-12-11-24(35-39)32-29-30-15-21-9-10-23-26(27(21)33-29)28(37(3)34-23)20-7-5-19(6-8-20)22-16-31-38(17-22)13-14-41-4/h5-8,11-12,15-17H,9-10,13-14,18H2,1-4H3,(H,30,32,33,35)
• InChIKey: KCFKHBXTNWBJGZ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 120.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (CID 71664148) is 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is COCCn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(CC(=O)N(C)C)n5)nc3-4)cc2)cn1.

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

The InChIKey is KCFKHBXTNWBJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O2/c1-36(2)25(40)18-39-12-11-24(35-39)32-29-30-15-21-9-10-23-26(27(21)33-29)28(37(3)34-23)20-7-5-19(6-8-20)22-16-31-38(17-22)13-14-41-4/h5-8,11-12,15-17H,9-10,13-14,18H2,1-4H3,(H,30,32,33,35).

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

2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 552.64 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[9-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 71664148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).