4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid

C21H29N7O4 — CID 168853611

IUPAC4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1
InChIInChI=1S/C21H29N7O4/c1-12-9-15(27-26-12)23-17-14-10-22-28(11-20(2,3)31)18(14)25-16(24-17)13-5-7-21(32-4,8-6-13)19(29)30/h9-10,13,31H,5-8,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,27)
InChIKeyMRWQGWKCTGZRBH-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.50
Rot. Bonds7

About 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 168853611) has the molecular formula C21H29N7O4 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID168853611
Molecular FormulaC21H29N7O4
Molecular Weight443.51 g/mol
Exact Mass443.23
IUPAC Name4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1
InChIInChI=1S/C21H29N7O4/c1-12-9-15(27-26-12)23-17-14-10-22-28(11-20(2,3)31)18(14)25-16(24-17)13-5-7-21(32-4,8-6-13)19(29)30/h9-10,13,31H,5-8,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,27)
InChIKeyMRWQGWKCTGZRBH-UHFFFAOYSA-N
XLogP2.50
TPSA151.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 168853611) is 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(CC(C)(C)O)c3n2)CC1.
What is the InChIKey of 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is MRWQGWKCTGZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4/c1-12-9-15(27-26-12)23-17-14-10-22-28(11-20(2,3)31)18(14)25-16(24-17)13-5-7-21(32-4,8-6-13)19(29)30/h9-10,13,31H,5-8,11H2,1-4H3,(H,29,30)(H2,23,24,25,26,27).
What are the key properties of 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 443.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 168853611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).