1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid

C20H27N7O4 — CID 168853542

IUPAC1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid
SMILESCOCCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)O)CC3)nc21
InChIInChI=1S/C20H27N7O4/c1-12-10-15(26-25-12)22-17-14-11-21-27(8-9-30-2)18(14)24-16(23-17)13-4-6-20(31-3,7-5-13)19(28)29/h10-11,13H,4-9H2,1-3H3,(H,28,29)(H2,22,23,24,25,26)
InChIKeyDWRGYMLKOLGLMU-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.38
Rot. Bonds8

About 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid

1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 168853542) has the molecular formula C20H27N7O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid
PubChem CID168853542
Molecular FormulaC20H27N7O4
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC Name1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid
SMILESCOCCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)O)CC3)nc21
InChIInChI=1S/C20H27N7O4/c1-12-10-15(26-25-12)22-17-14-11-21-27(8-9-30-2)18(14)24-16(23-17)13-4-6-20(31-3,7-5-13)19(28)29/h10-11,13H,4-9H2,1-3H3,(H,28,29)(H2,22,23,24,25,26)
InChIKeyDWRGYMLKOLGLMU-UHFFFAOYSA-N
XLogP2.38
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
methyl 4-[1-(cyclopropylmethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxylate
CID 168853558
lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
CID 168853597
N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
CID 168853524
4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 168853548
4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
CID 170035369
CID 174090966
CID 174090966
(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide
CID 168853625
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
CID 167189448
N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 129088588
2-cyclohexyl-6-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 171735620
4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 155753750

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid (CID 168853542) is 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid is COCCn1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)(C(=O)O)CC3)nc21.
What is the InChIKey of 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DWRGYMLKOLGLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4/c1-12-10-15(26-25-12)22-17-14-11-21-27(8-9-30-2)18(14)24-16(23-17)13-4-6-20(31-3,7-5-13)19(28)29/h10-11,13H,4-9H2,1-3H3,(H,28,29)(H2,22,23,24,25,26).
What are the key properties of 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid?
1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 429.48 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 168853542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).