trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

C16H19N7O — CID 90389598

IUPACtrans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIInChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyOSHLPUOBFBCDRP-GHMZBOCLSA-N
MW325.38 g/mol
LogP1.51
Rot. Bonds4

About trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (PubChem CID 90389598) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
PubChem CID90389598
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Nametrans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIInChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyOSHLPUOBFBCDRP-GHMZBOCLSA-N
XLogP1.51
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (CID 90389598) is trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1.
What is the InChIKey of trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The InChIKey is OSHLPUOBFBCDRP-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine has a molecular weight of 325.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 90389598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).