tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate

C20H27N9O3 — CID 176961176

About tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate (PubChem CID 176961176) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate
• PubChem CID: 176961176
• Molecular Formula: C20H27N9O3
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.22
• IUPAC Name: tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate
• SMILES: COc1nccc(-n2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(N)ncnc32)n1
• InChI: InChI=1S/C20H27N9O3/c1-20(2,3)32-19(30)25-12-6-5-9-28(10-12)17-14-15(21)23-11-24-16(14)29(27-17)13-7-8-22-18(26-13)31-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,25,30)(H2,21,23,24)/t12-/m1/s1
• InChIKey: CCPXSHROEMVYBP-GFCCVEGCSA-N
• XLogP: 1.69
• TPSA: 146.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate (CID 176961176) is tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate is COc1nccc(-n2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c3c(N)ncnc32)n1.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate?

The InChIKey is CCPXSHROEMVYBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27N9O3/c1-20(2,3)32-19(30)25-12-6-5-9-28(10-12)17-14-15(21)23-11-24-16(14)29(27-17)13-7-8-22-18(26-13)31-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,25,30)(H2,21,23,24)/t12-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate has a molecular weight of 441.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-amino-1-(2-methoxypyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 176961176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).