cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol

C18H22N6O2 — CID 168839286

IUPACcis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol
SMILESCOc1ccccc1Cn1cc2nc(N)nc(N[C@@H]3CC[C@H](O)C3)c2n1
InChIInChI=1S/C18H22N6O2/c1-26-15-5-3-2-4-11(15)9-24-10-14-16(23-24)17(22-18(19)21-14)20-12-6-7-13(25)8-12/h2-5,10,12-13,25H,6-9H2,1H3,(H3,19,20,21,22)/t12-,13+/m1/s1
InChIKeyXJTBTSMKGTXASD-OLZOCXBDSA-N
MW354.41 g/mol
LogP1.79
Rot. Bonds5

About cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol

cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol (PubChem CID 168839286) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol
PubChem CID168839286
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Namecis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol
SMILESCOc1ccccc1Cn1cc2nc(N)nc(N[C@@H]3CC[C@H](O)C3)c2n1
InChIInChI=1S/C18H22N6O2/c1-26-15-5-3-2-4-11(15)9-24-10-14-16(23-24)17(22-18(19)21-14)20-12-6-7-13(25)8-12/h2-5,10,12-13,25H,6-9H2,1H3,(H3,19,20,21,22)/t12-,13+/m1/s1
InChIKeyXJTBTSMKGTXASD-OLZOCXBDSA-N
XLogP1.79
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S)-2-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentyl]methanol
CID 168839253
[(3R)-1-[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]methanol
CID 168839098
1-[[5-amino-2-[(2,6-dimethoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]propan-2-ol
CID 168839053
7-N-butyl-2-[(4-methoxy-3-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839228
7-N-butyl-2-[(3-methoxy-4-pyridinyl)methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839312
2-[(2,6-dimethoxyphenyl)methyl]-7-N-pentan-2-ylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839301
5-chloro-2-[(2-methoxyphenyl)methyl]-7-methylsulfonylpyrazolo[4,3-d]pyrimidine
CID 168839093
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
CID 168839235

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol (CID 168839286) is cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol is COc1ccccc1Cn1cc2nc(N)nc(N[C@@H]3CC[C@H](O)C3)c2n1.
What is the InChIKey of cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol?
The InChIKey is XJTBTSMKGTXASD-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-26-15-5-3-2-4-11(15)9-24-10-14-16(23-24)17(22-18(19)21-14)20-12-6-7-13(25)8-12/h2-5,10,12-13,25H,6-9H2,1H3,(H3,19,20,21,22)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol?
cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol has a molecular weight of 354.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-amino-2-[(2-methoxyphenyl)methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 168839286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).