trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride

C22H39Cl2N7 — CID 172860017

IUPACtrans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCNCC3)C2)n2nccc2n1.Cl.Cl
InChIInChI=1S/C22H37N7.2ClH/c1-3-17(4-2)20-16-22(29-21(27-20)7-8-25-29)26-19-6-5-18(15-19)24-11-14-28-12-9-23-10-13-28;;/h7-8,16-19,23-24,26H,3-6,9-15H2,1-2H3;2*1H/t18-,19-;;/m0../s1
InChIKeyZFLDWVIGTRMIIE-JYRWABTFSA-N
MW472.51 g/mol
LogP3.30
Rot. Bonds9

About trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride

trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride (PubChem CID 172860017) has the molecular formula C22H39Cl2N7 and a molecular weight of 472.51 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride
PubChem CID172860017
Molecular FormulaC22H39Cl2N7
Molecular Weight472.51 g/mol
Exact Mass471.26
IUPAC Nametrans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride
SMILESCCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCNCC3)C2)n2nccc2n1.Cl.Cl
InChIInChI=1S/C22H37N7.2ClH/c1-3-17(4-2)20-16-22(29-21(27-20)7-8-25-29)26-19-6-5-18(15-19)24-11-14-28-12-9-23-10-13-28;;/h7-8,16-19,23-24,26H,3-6,9-15H2,1-2H3;2*1H/t18-,19-;;/m0../s1
InChIKeyZFLDWVIGTRMIIE-JYRWABTFSA-N
XLogP3.30
TPSA69.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride?
The IUPAC name of trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride (CID 172860017) is trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride.
What is the SMILES notation for trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride?
The canonical SMILES for trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride is CCC(CC)c1cc(N[C@H]2CC[C@H](NCCN3CCNCC3)C2)n2nccc2n1.Cl.Cl.
What is the InChIKey of trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride?
The InChIKey is ZFLDWVIGTRMIIE-JYRWABTFSA-N. The full InChI is InChI=1S/C22H37N7.2ClH/c1-3-17(4-2)20-16-22(29-21(27-20)7-8-25-29)26-19-6-5-18(15-19)24-11-14-28-12-9-23-10-13-28;;/h7-8,16-19,23-24,26H,3-6,9-15H2,1-2H3;2*1H/t18-,19-;;/m0../s1.
What are the key properties of trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride?
trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride has a molecular weight of 472.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)-1-N-(2-piperazin-1-ylethyl)cyclopentane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 172860017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).