cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

C19H19N7O2 — CID 158989053

IUPACcis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESCc1nc2ccc(-n3nnc4cnc(C[C@@H]5CC[C@H](C(N)=O)C5)nc43)cc2o1
InChIInChI=1S/C19H19N7O2/c1-10-22-14-5-4-13(8-16(14)28-10)26-19-15(24-25-26)9-21-17(23-19)7-11-2-3-12(6-11)18(20)27/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H2,20,27)/t11-,12+/m1/s1
InChIKeyJPXZKNSBRSRYQD-NEPJUHHUSA-N
MW377.41 g/mol
LogP2.10
Rot. Bonds4

About cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 158989053) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
PubChem CID158989053
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Namecis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESCc1nc2ccc(-n3nnc4cnc(C[C@@H]5CC[C@H](C(N)=O)C5)nc43)cc2o1
InChIInChI=1S/C19H19N7O2/c1-10-22-14-5-4-13(8-16(14)28-10)26-19-15(24-25-26)9-21-17(23-19)7-11-2-3-12(6-11)18(20)27/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H2,20,27)/t11-,12+/m1/s1
InChIKeyJPXZKNSBRSRYQD-NEPJUHHUSA-N
XLogP2.10
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 161191473
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CID 159717773
cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 159578665
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 158701074
3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 123278474
(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 129109057
(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 144695282
(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 162565301
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279381
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (CID 158989053) is cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is Cc1nc2ccc(-n3nnc4cnc(C[C@@H]5CC[C@H](C(N)=O)C5)nc43)cc2o1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is JPXZKNSBRSRYQD-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H19N7O2/c1-10-22-14-5-4-13(8-16(14)28-10)26-19-15(24-25-26)9-21-17(23-19)7-11-2-3-12(6-11)18(20)27/h4-5,8-9,11-12H,2-3,6-7H2,1H3,(H2,20,27)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158989053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).