trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

C13H19N5O — CID 146558689

IUPACtrans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
SMILESCCOc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIInChI=1S/C13H19N5O/c1-2-19-13-8-12(16-10-4-3-9(14)7-10)18-11(17-13)5-6-15-18/h5-6,8-10,16H,2-4,7,14H2,1H3/t9-,10-/m0/s1
InChIKeyFLBXNMOIEKZTKK-UWVGGRQHSA-N
MW261.33 g/mol
LogP1.42
Rot. Bonds4

About trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine (PubChem CID 146558689) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
PubChem CID146558689
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Nametrans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
SMILESCCOc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIInChI=1S/C13H19N5O/c1-2-19-13-8-12(16-10-4-3-9(14)7-10)18-11(17-13)5-6-15-18/h5-6,8-10,16H,2-4,7,14H2,1H3/t9-,10-/m0/s1
InChIKeyFLBXNMOIEKZTKK-UWVGGRQHSA-N
XLogP1.42
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine (CID 146558689) is trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine is CCOc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1.
What is the InChIKey of trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The InChIKey is FLBXNMOIEKZTKK-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19N5O/c1-2-19-13-8-12(16-10-4-3-9(14)7-10)18-11(17-13)5-6-15-18/h5-6,8-10,16H,2-4,7,14H2,1H3/t9-,10-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(5-ethoxypyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 146558689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).