7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C21H28N6 — CID 123515972

IUPAC7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCCN3)nc12
InChIInChI=1S/C21H28N6/c1-15(2)18-14-25-27-20(24-12-16-7-4-3-5-8-16)11-19(26-21(18)27)23-13-17-9-6-10-22-17/h3-5,7-8,11,14-15,17,22,24H,6,9-10,12-13H2,1-2H3,(H,23,26)
InChIKeyQLMGITOIXTZCBG-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.63
Rot. Bonds7

About 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 123515972) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID123515972
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCCN3)nc12
InChIInChI=1S/C21H28N6/c1-15(2)18-14-25-27-20(24-12-16-7-4-3-5-8-16)11-19(26-21(18)27)23-13-17-9-6-10-22-17/h3-5,7-8,11,14-15,17,22,24H,6,9-10,12-13H2,1-2H3,(H,23,26)
InChIKeyQLMGITOIXTZCBG-UHFFFAOYSA-N
XLogP3.63
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 123515972) is 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCCN3)nc12.
What is the InChIKey of 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is QLMGITOIXTZCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-15(2)18-14-25-27-20(24-12-16-7-4-3-5-8-16)11-19(26-21(18)27)23-13-17-9-6-10-22-17/h3-5,7-8,11,14-15,17,22,24H,6,9-10,12-13H2,1-2H3,(H,23,26).
What are the key properties of 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 364.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 123515972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).