[1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol

C29H34N10O2 — CID 130178544

About [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol

[1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol (PubChem CID 130178544) has the molecular formula C29H34N10O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol.

Molecular Properties

• Compound Name: [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol
• PubChem CID: 130178544
• Molecular Formula: C29H34N10O2
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol
• SMILES: Cc1cc(N)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4cc(C(O)N5CCOCC5)cn4)cc3)cc12
• InChI: InChI=1S/C29H34N10O2/c1-19-11-26(30)35-20(2)24(19)13-31-27-25-17-39(36-28(25)33-18-32-27)15-22-5-3-21(4-6-22)14-38-16-23(12-34-38)29(40)37-7-9-41-10-8-37/h3-6,11-12,16-18,29,40H,7-10,13-15H2,1-2H3,(H2,30,35)(H,31,32,33,36)
• InChIKey: YZBSTTQQWJEZFJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol?

The IUPAC name of [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol (CID 130178544) is [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol.

What is the SMILES notation for [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol?

The canonical SMILES for [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol is Cc1cc(N)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4cc(C(O)N5CCOCC5)cn4)cc3)cc12.

What is the InChIKey of [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol?

The InChIKey is YZBSTTQQWJEZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O2/c1-19-11-26(30)35-20(2)24(19)13-31-27-25-17-39(36-28(25)33-18-32-27)15-22-5-3-21(4-6-22)14-38-16-23(12-34-38)29(40)37-7-9-41-10-8-37/h3-6,11-12,16-18,29,40H,7-10,13-15H2,1-2H3,(H2,30,35)(H,31,32,33,36).

What are the key properties of [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol?

[1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol has a molecular weight of 554.66 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazol-4-yl]-morpholin-4-ylmethanol is sourced from PubChem (CID 130178544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).