4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine

C20H23N7 — CID 95880816

IUPAC4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
SMILESCc1nn(C)c2ncnc(N3CCC[C@H](Cc4nc5ccccc5[nH]4)C3)c12
InChIInChI=1S/C20H23N7/c1-13-18-19(26(2)25-13)21-12-22-20(18)27-9-5-6-14(11-27)10-17-23-15-7-3-4-8-16(15)24-17/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyYCJHMPWAEOZFKL-CQSZACIVSA-N
MW361.45 g/mol
LogP3.01
Rot. Bonds3

About 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine

4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine (PubChem CID 95880816) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
PubChem CID95880816
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
SMILESCc1nn(C)c2ncnc(N3CCC[C@H](Cc4nc5ccccc5[nH]4)C3)c12
InChIInChI=1S/C20H23N7/c1-13-18-19(26(2)25-13)21-12-22-20(18)27-9-5-6-14(11-27)10-17-23-15-7-3-4-8-16(15)24-17/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyYCJHMPWAEOZFKL-CQSZACIVSA-N
XLogP3.01
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]pyrimidin-4-amine
CID 72851412
4-[4-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine
CID 138031331
2-[[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 72917014
2-[[(3S)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 97453733
5-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 146041840
1-[2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl]ethanone
CID 72870241
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 70735297
2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-1H-benzimidazole
CID 125423881
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95219183

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine (CID 95880816) is 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine is Cc1nn(C)c2ncnc(N3CCC[C@H](Cc4nc5ccccc5[nH]4)C3)c12.
What is the InChIKey of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine?
The InChIKey is YCJHMPWAEOZFKL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N7/c1-13-18-19(26(2)25-13)21-12-22-20(18)27-9-5-6-14(11-27)10-17-23-15-7-3-4-8-16(15)24-17/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine?
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine has a molecular weight of 361.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 95880816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).