5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine

C19H31N5 — CID 151380860

IUPAC5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine
SMILESCCCCc1ncc2n[nH]c(CCCCCCN3CCCC3)c2n1
InChIInChI=1S/C19H31N5/c1-2-3-11-18-20-15-17-19(21-18)16(22-23-17)10-6-4-5-7-12-24-13-8-9-14-24/h15H,2-14H2,1H3,(H,22,23)
InChIKeyOSJMZULCTYXEDB-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.89
Rot. Bonds10

About 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine

5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine (PubChem CID 151380860) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine
PubChem CID151380860
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine
SMILESCCCCc1ncc2n[nH]c(CCCCCCN3CCCC3)c2n1
InChIInChI=1S/C19H31N5/c1-2-3-11-18-20-15-17-19(21-18)16(22-23-17)10-6-4-5-7-12-24-13-8-9-14-24/h15H,2-14H2,1H3,(H,22,23)
InChIKeyOSJMZULCTYXEDB-UHFFFAOYSA-N
XLogP3.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;bis(5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidin-7-amine)
CID 131733679
5-butyl-3-(6-piperidin-1-ylhexyl)-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 136633853
2-butyl-6-methyl-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 74767149
1-decylpiperidine
CID 4649960
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-octylazonane
CID 20533821
1-dodecylazepane
CID 3366129
1-tetradecylpiperidine;hydrochloride
CID 71325293
CID 162323144
CID 162323144
ethane;1-nonylpiperidine
CID 177011009
1-butylpiperidine;hexane;1-hexylpiperidine
CID 156727490
1-heptylazetidine
CID 134402356

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine (CID 151380860) is 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine is CCCCc1ncc2n[nH]c(CCCCCCN3CCCC3)c2n1.
What is the InChIKey of 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is OSJMZULCTYXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5/c1-2-3-11-18-20-15-17-19(21-18)16(22-23-17)10-6-4-5-7-12-24-13-8-9-14-24/h15H,2-14H2,1H3,(H,22,23).
What are the key properties of 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine?
5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 329.49 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(6-pyrrolidin-1-ylhexyl)-2H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 151380860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).