3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide

C20H25N7O3 — CID 123399408

IUPAC3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
SMILESCCOc1ccc(-n2nnc3cnc(NC4CCC(C(=O)NCCO)C4)nc32)cc1
InChIInChI=1S/C20H25N7O3/c1-2-30-16-7-5-15(6-8-16)27-18-17(25-26-27)12-22-20(24-18)23-14-4-3-13(11-14)19(29)21-9-10-28/h5-8,12-14,28H,2-4,9-11H2,1H3,(H,21,29)(H,22,23,24)
InChIKeyIEQKEWXEYZAHQS-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.30
Rot. Bonds8

About 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide

3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide (PubChem CID 123399408) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
PubChem CID123399408
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
SMILESCCOc1ccc(-n2nnc3cnc(NC4CCC(C(=O)NCCO)C4)nc32)cc1
InChIInChI=1S/C20H25N7O3/c1-2-30-16-7-5-15(6-8-16)27-18-17(25-26-27)12-22-20(24-18)23-14-4-3-13(11-14)19(29)21-9-10-28/h5-8,12-14,28H,2-4,9-11H2,1H3,(H,21,29)(H,22,23,24)
InChIKeyIEQKEWXEYZAHQS-UHFFFAOYSA-N
XLogP1.30
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
CID 129108990
trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90390270
trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 129109003
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889
trans-(1R,3R)-3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389709
3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 118659345

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The IUPAC name of 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide (CID 123399408) is 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide is CCOc1ccc(-n2nnc3cnc(NC4CCC(C(=O)NCCO)C4)nc32)cc1.
What is the InChIKey of 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
The InChIKey is IEQKEWXEYZAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-2-30-16-7-5-15(6-8-16)27-18-17(25-26-27)12-22-20(24-18)23-14-4-3-13(11-14)19(29)21-9-10-28/h5-8,12-14,28H,2-4,9-11H2,1H3,(H,21,29)(H,22,23,24).
What are the key properties of 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide?
3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-(2-hydroxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 123399408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).