trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride

C24H43ClN6O3 — CID 172840602

About trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride

trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride (PubChem CID 172840602) has the molecular formula C24H43ClN6O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
• PubChem CID: 172840602
• Molecular Formula: C24H43ClN6O3
• Molecular Weight: 499.10 g/mol
• Exact Mass: 498.31
• IUPAC Name: trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride
• SMILES: CCC(CC)c1cc(N[C@H]2CC[C@H](NCCOCCOCCOCCN)C2)n2nccc2n1.Cl
• InChI: InChI=1S/C24H42N6O3.ClH/c1-3-19(4-2)22-18-24(30-23(29-22)7-9-27-30)28-21-6-5-20(17-21)26-10-12-32-14-16-33-15-13-31-11-8-25;/h7,9,18-21,26,28H,3-6,8,10-17,25H2,1-2H3;1H/t20-,21-;/m0./s1
• InChIKey: WSWOENAPZVKHCT-GUTACTQSSA-N
• XLogP: 2.99
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.10
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?

The IUPAC name of trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride (CID 172840602) is trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride.

What is the SMILES notation for trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?

The canonical SMILES for trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride is CCC(CC)c1cc(N[C@H]2CC[C@H](NCCOCCOCCOCCN)C2)n2nccc2n1.Cl.

What is the InChIKey of trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?

The InChIKey is WSWOENAPZVKHCT-GUTACTQSSA-N. The full InChI is InChI=1S/C24H42N6O3.ClH/c1-3-19(4-2)22-18-24(30-23(29-22)7-9-27-30)28-21-6-5-20(17-21)26-10-12-32-14-16-33-15-13-31-11-8-25;/h7,9,18-21,26,28H,3-6,8,10-17,25H2,1-2H3;1H/t20-,21-;/m0./s1.

What are the key properties of trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride?

trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride has a molecular weight of 499.10 g/mol, XLogP of 2.99, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-1-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine;hydrochloride is sourced from PubChem (CID 172840602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).