3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

C20H27N9O2 — CID 171355639

About 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 171355639) has the molecular formula C20H27N9O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 171355639
• Molecular Formula: C20H27N9O2
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.23
• IUPAC Name: 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cn1nc(C2NN(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c32)cc1C(C)(C)O
• InChI: InChI=1S/C20H27N9O2/c1-20(2,31)14-9-13(25-27(14)3)17-16-18(22)23-11-24-19(16)29(26-17)12-5-4-8-28(10-12)15(30)6-7-21/h9,11-12,17,26,31H,4-6,8,10H2,1-3H3,(H2,22,23,24)
• InChIKey: BLBOVCBBXCEEPE-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 149.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 171355639) is 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is Cn1nc(C2NN(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c32)cc1C(C)(C)O.

What is the InChIKey of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is BLBOVCBBXCEEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O2/c1-20(2,31)14-9-13(25-27(14)3)17-16-18(22)23-11-24-19(16)29(26-17)12-5-4-8-28(10-12)15(30)6-7-21/h9,11-12,17,26,31H,4-6,8,10H2,1-3H3,(H2,22,23,24).

What are the key properties of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?

3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 425.50 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 171355639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).