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

C16H24ClN5 — CID 146558648

IUPACtrans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIInChI=1S/C16H24ClN5/c1-3-10(4-2)14-8-15(20-12-6-5-11(18)7-12)22-16(21-14)13(17)9-19-22/h8-12,20H,3-7,18H2,1-2H3/t11-,12-/m0/s1
InChIKeyLOXRLOVCEZFWHX-RYUDHWBXSA-N
MW321.86 g/mol
LogP3.58
Rot. Bonds5

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

trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine (PubChem CID 146558648) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
PubChem CID146558648
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Nametrans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1
InChIInChI=1S/C16H24ClN5/c1-3-10(4-2)14-8-15(20-12-6-5-11(18)7-12)22-16(21-14)13(17)9-19-22/h8-12,20H,3-7,18H2,1-2H3/t11-,12-/m0/s1
InChIKeyLOXRLOVCEZFWHX-RYUDHWBXSA-N
XLogP3.58
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine (CID 146558648) is trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine is CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1.
What is the InChIKey of trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
The InChIKey is LOXRLOVCEZFWHX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-3-10(4-2)14-8-15(20-12-6-5-11(18)7-12)22-16(21-14)13(17)9-19-22/h8-12,20H,3-7,18H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine has a molecular weight of 321.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(3-chloro-5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 146558648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).