(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)

C64H83N13O5 — CID 158131637

IUPAC(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)
SMILESC#C[C@H]1CCC[C@@H]1O.CC#C[C@H]1CCC[C@@H]1O.Nc1ncnc2c1CC=C2CN1C[C@H](c2cn(Cc3ccccc3)nn2)[C@@H](O)C1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1
InChIInChI=1S/C21H23N7O.2C14H19N3O.C8H12O.C7H10O/c22-21-16-7-6-15(20(16)23-13-24-21)9-27-10-17(19(29)12-27)18-11-28(26-25-18)8-14-4-2-1-3-5-14;2*18-14-8-4-7-12(14)13-10-17(16-15-13)9-11-5-2-1-3-6-11;1-2-4-7-5-3-6-8(7)9;1-2-6-4-3-5-7(6)8/h1-6,11,13,17,19,29H,7-10,12H2,(H2,22,23,24);2*1-3,5-6,10,12,14-16,18H,4,7-9H2;7-9H,3,5-6H2,1H3;1,6-8H,3-5H2/t17-,19+;2*12-,14+;7-,8-;6-,7-/m11100/s1
InChIKeyFSVQJFACOIUPRZ-HFJMSIMYSA-N
MW1114.45 g/mol
LogP6.08
Rot. Bonds11

About (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)

(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) (PubChem CID 158131637) has the molecular formula C64H83N13O5 and a molecular weight of 1114.45 g/mol. Its IUPAC name is (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol).

Molecular Properties

Compound Name(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)
PubChem CID158131637
Molecular FormulaC64H83N13O5
Molecular Weight1114.45 g/mol
Exact Mass1113.66
IUPAC Name(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)
SMILESC#C[C@H]1CCC[C@@H]1O.CC#C[C@H]1CCC[C@@H]1O.Nc1ncnc2c1CC=C2CN1C[C@H](c2cn(Cc3ccccc3)nn2)[C@@H](O)C1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1
InChIInChI=1S/C21H23N7O.2C14H19N3O.C8H12O.C7H10O/c22-21-16-7-6-15(20(16)23-13-24-21)9-27-10-17(19(29)12-27)18-11-28(26-25-18)8-14-4-2-1-3-5-14;2*18-14-8-4-7-12(14)13-10-17(16-15-13)9-11-5-2-1-3-6-11;1-2-4-7-5-3-6-8(7)9;1-2-6-4-3-5-7(6)8/h1-6,11,13,17,19,29H,7-10,12H2,(H2,22,23,24);2*1-3,5-6,10,12,14-16,18H,4,7-9H2;7-9H,3,5-6H2,1H3;1,6-8H,3-5H2/t17-,19+;2*12-,14+;7-,8-;6-,7-/m11100/s1
InChIKeyFSVQJFACOIUPRZ-HFJMSIMYSA-N
XLogP6.08
TPSA241.50 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.45
LogP ≤ 56.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
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(3R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-ethylpyrrolidin-3-ol
CID 159854721
(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
CID 46939331
[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 139600774
(3R)-1-benzylazepan-3-ol
CID 124585423
(3S,4R)-4-amino-1-benzylpiperidin-3-ol;hydrochloride
CID 67227523
(3R,4R)-4-amino-1-benzylpiperidin-3-ol;dihydrochloride
CID 163338239
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
N-(1-benzylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78038889
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)?
The IUPAC name of (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) (CID 158131637) is (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol).
What is the SMILES notation for (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)?
The canonical SMILES for (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) is C#C[C@H]1CCC[C@@H]1O.CC#C[C@H]1CCC[C@@H]1O.Nc1ncnc2c1CC=C2CN1C[C@H](c2cn(Cc3ccccc3)nn2)[C@@H](O)C1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1.O[C@H]1CCC[C@@H]1C1=CN(Cc2ccccc2)NN1.
What is the InChIKey of (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)?
The InChIKey is FSVQJFACOIUPRZ-HFJMSIMYSA-N. The full InChI is InChI=1S/C21H23N7O.2C14H19N3O.C8H12O.C7H10O/c22-21-16-7-6-15(20(16)23-13-24-21)9-27-10-17(19(29)12-27)18-11-28(26-25-18)8-14-4-2-1-3-5-14;2*18-14-8-4-7-12(14)13-10-17(16-15-13)9-11-5-2-1-3-6-11;1-2-4-7-5-3-6-8(7)9;1-2-6-4-3-5-7(6)8/h1-6,11,13,17,19,29H,7-10,12H2,(H2,22,23,24);2*1-3,5-6,10,12,14-16,18H,4,7-9H2;7-9H,3,5-6H2,1H3;1,6-8H,3-5H2/t17-,19+;2*12-,14+;7-,8-;6-,7-/m11100/s1.
What are the key properties of (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol)?
(3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) has a molecular weight of 1114.45 g/mol, XLogP of 6.08, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol;cis-(1S,2R)-2-ethynylcyclopentan-1-ol;cis-(1S,2R)-2-prop-1-ynylcyclopentan-1-ol;bis(trans-(1S,2R)-2-(3-benzyl-1,2-dihydrotriazol-5-yl)cyclopentan-1-ol) is sourced from PubChem (CID 158131637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).