trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid

C19H20N8O2 — CID 118659286

IUPACtrans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc2cc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(=O)O)C5)nc43)ccc2n1C
InChIInChI=1S/C19H20N8O2/c1-10-21-14-8-13(5-6-16(14)26(10)2)27-17-15(24-25-27)9-20-19(23-17)22-12-4-3-11(7-12)18(28)29/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,28,29)(H,20,22,23)/t11-,12-/m1/s1
InChIKeyAIQBQLKRNMJAMN-VXGBXAGGSA-N
MW392.42 g/mol
LogP2.07
Rot. Bonds4

About trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 118659286) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID118659286
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nametrans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc2cc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(=O)O)C5)nc43)ccc2n1C
InChIInChI=1S/C19H20N8O2/c1-10-21-14-8-13(5-6-16(14)26(10)2)27-17-15(24-25-27)9-20-19(23-17)22-12-4-3-11(7-12)18(28)29/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,28,29)(H,20,22,23)/t11-,12-/m1/s1
InChIKeyAIQBQLKRNMJAMN-VXGBXAGGSA-N
XLogP2.07
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid (CID 118659286) is trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid is Cc1nc2cc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(=O)O)C5)nc43)ccc2n1C.
What is the InChIKey of trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is AIQBQLKRNMJAMN-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-10-21-14-8-13(5-6-16(14)26(10)2)27-17-15(24-25-27)9-20-19(23-17)22-12-4-3-11(7-12)18(28)29/h5-6,8-9,11-12H,3-4,7H2,1-2H3,(H,28,29)(H,20,22,23)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 392.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118659286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).