trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C17H17N9O — CID 86279381

IUPACtrans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5[nH]ncc5c4)c3n2)C1
InChIInChI=1S/C17H17N9O/c18-15(27)9-1-2-11(5-9)21-17-19-8-14-16(22-17)26(25-24-14)12-3-4-13-10(6-12)7-20-23-13/h3-4,6-9,11H,1-2,5H2,(H2,18,27)(H,20,23)(H,19,21,22)/t9-,11-/m1/s1
InChIKeyVHJATAPDXPINBB-MWLCHTKSSA-N
MW363.39 g/mol
LogP1.15
Rot. Bonds4

About trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 86279381) has the molecular formula C17H17N9O and a molecular weight of 363.39 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID86279381
Molecular FormulaC17H17N9O
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Nametrans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5[nH]ncc5c4)c3n2)C1
InChIInChI=1S/C17H17N9O/c18-15(27)9-1-2-11(5-9)21-17-19-8-14-16(22-17)26(25-24-14)12-3-4-13-10(6-12)7-20-23-13/h3-4,6-9,11H,1-2,5H2,(H2,18,27)(H,20,23)(H,19,21,22)/t9-,11-/m1/s1
InChIKeyVHJATAPDXPINBB-MWLCHTKSSA-N
XLogP1.15
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 86279381) is trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5[nH]ncc5c4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is VHJATAPDXPINBB-MWLCHTKSSA-N. The full InChI is InChI=1S/C17H17N9O/c18-15(27)9-1-2-11(5-9)21-17-19-8-14-16(22-17)26(25-24-14)12-3-4-13-10(6-12)7-20-23-13/h3-4,6-9,11H,1-2,5H2,(H2,18,27)(H,20,23)(H,19,21,22)/t9-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-(1H-indazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 86279381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).