7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

C20H27N7 — CID 168839213

IUPAC7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc([C@H]4CCCN4)cc3)nc12
InChIInChI=1S/C20H27N7/c1-2-3-10-23-19-18-17(24-20(21)25-19)13-27(26-18)12-14-6-8-15(9-7-14)16-5-4-11-22-16/h6-9,13,16,22H,2-5,10-12H2,1H3,(H3,21,23,24,25)/t16-/m1/s1
InChIKeyYEJQUEOWRZTBFK-MRXNPFEDSA-N
MW365.49 g/mol
LogP3.09
Rot. Bonds7

About 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine

7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (PubChem CID 168839213) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
PubChem CID168839213
Molecular FormulaC20H27N7
Molecular Weight365.49 g/mol
Exact Mass365.23
IUPAC Name7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
SMILESCCCCNc1nc(N)nc2cn(Cc3ccc([C@H]4CCCN4)cc3)nc12
InChIInChI=1S/C20H27N7/c1-2-3-10-23-19-18-17(24-20(21)25-19)13-27(26-18)12-14-6-8-15(9-7-14)16-5-4-11-22-16/h6-9,13,16,22H,2-5,10-12H2,1H3,(H3,21,23,24,25)/t16-/m1/s1
InChIKeyYEJQUEOWRZTBFK-MRXNPFEDSA-N
XLogP3.09
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine (CID 168839213) is 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cn(Cc3ccc([C@H]4CCCN4)cc3)nc12.
What is the InChIKey of 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
The InChIKey is YEJQUEOWRZTBFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N7/c1-2-3-10-23-19-18-17(24-20(21)25-19)13-27(26-18)12-14-6-8-15(9-7-14)16-5-4-11-22-16/h6-9,13,16,22H,2-5,10-12H2,1H3,(H3,21,23,24,25)/t16-/m1/s1.
What are the key properties of 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine?
7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine has a molecular weight of 365.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 168839213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).