[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate

C27H36N10O3 — CID 86766008

About [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate

[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate (PubChem CID 86766008) has the molecular formula C27H36N10O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate
• PubChem CID: 86766008
• Molecular Formula: C27H36N10O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.30
• IUPAC Name: [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate
• SMILES: Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
• InChI: InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1
• InChIKey: GBYIGABHIVTTLD-IJHRGXPZSA-N
• XLogP: 3.08
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate?

The IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate (CID 86766008) is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate.

What is the SMILES notation for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate?

The canonical SMILES for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate is Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C.

What is the InChIKey of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate?

The InChIKey is GBYIGABHIVTTLD-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1.

What are the key properties of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate?

[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] 2-(aminomethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86766008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).