6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H22N4O2 — CID 135457823

IUPAC6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C19H22N4O2/c1-12-6-2-4-8-15(12)23-18-14(11-20-23)19(25)22-17(21-18)10-13-7-3-5-9-16(13)24/h2,4,6,8,11,13,16,24H,3,5,7,9-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyCJBNXXQVZJWCPP-CJNGLKHVSA-N
MW338.41 g/mol
LogP2.51
Rot. Bonds3

About 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135457823) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135457823
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H]3CCCC[C@@H]3O)nc21
InChIInChI=1S/C19H22N4O2/c1-12-6-2-4-8-15(12)23-18-14(11-20-23)19(25)22-17(21-18)10-13-7-3-5-9-16(13)24/h2,4,6,8,11,13,16,24H,3,5,7,9-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1
InChIKeyCJBNXXQVZJWCPP-CJNGLKHVSA-N
XLogP2.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135457823) is 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H]3CCCC[C@@H]3O)nc21.
What is the InChIKey of 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CJBNXXQVZJWCPP-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-6-2-4-8-15(12)23-18-14(11-20-23)19(25)22-17(21-18)10-13-7-3-5-9-16(13)24/h2,4,6,8,11,13,16,24H,3,5,7,9-10H2,1H3,(H,21,22,25)/t13-,16+/m1/s1.
What are the key properties of 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 338.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135457823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).