1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid

C30H33N9O4 — CID 118482310

About 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid

1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 118482310) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid
• PubChem CID: 118482310
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4ccc(C(=O)O)n4)cc3)cc12
• InChI: InChI=1S/C30H33N9O4/c1-18-12-25(35-29(42)43-30(3,4)5)34-19(2)22(18)13-31-26-23-16-39(37-27(23)33-17-32-26)15-21-8-6-20(7-9-21)14-38-11-10-24(36-38)28(40)41/h6-12,16-17H,13-15H2,1-5H3,(H,40,41)(H,34,35,42)(H,31,32,33,37)
• InChIKey: LYULMFOCXUUNIH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 161.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid?

The IUPAC name of 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 118482310) is 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNc1ncnc2nn(Cc3ccc(Cn4ccc(C(=O)O)n4)cc3)cc12.

What is the InChIKey of 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid?

The InChIKey is LYULMFOCXUUNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-18-12-25(35-29(42)43-30(3,4)5)34-19(2)22(18)13-31-26-23-16-39(37-27(23)33-17-32-26)15-21-8-6-20(7-9-21)14-38-11-10-24(36-38)28(40)41/h6-12,16-17H,13-15H2,1-5H3,(H,40,41)(H,34,35,42)(H,31,32,33,37).

What are the key properties of 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid?

1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 583.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118482310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).