5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C26H31N7S — CID 171347536

IUPAC5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(-c4cccs4)nc3)n3ncc(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H31N7S/c27-18-7-9-19(10-8-18)30-24-14-25(31-20-11-12-22(28-15-20)23-6-3-13-34-23)33-26(32-24)21(16-29-33)17-4-1-2-5-17/h3,6,11-19,31H,1-2,4-5,7-10,27H2,(H,30,32)
InChIKeyJFXVQGXBXAMTJS-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.94
Rot. Bonds6

About 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 171347536) has the molecular formula C26H31N7S and a molecular weight of 473.65 g/mol. Its IUPAC name is 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID171347536
Molecular FormulaC26H31N7S
Molecular Weight473.65 g/mol
Exact Mass473.24
IUPAC Name5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNC1CCC(Nc2cc(Nc3ccc(-c4cccs4)nc3)n3ncc(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H31N7S/c27-18-7-9-19(10-8-18)30-24-14-25(31-20-11-12-22(28-15-20)23-6-3-13-34-23)33-26(32-24)21(16-29-33)17-4-1-2-5-17/h3,6,11-19,31H,1-2,4-5,7-10,27H2,(H,30,32)
InChIKeyJFXVQGXBXAMTJS-UHFFFAOYSA-N
XLogP5.94
TPSA93.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 171347536) is 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is NC1CCC(Nc2cc(Nc3ccc(-c4cccs4)nc3)n3ncc(C4CCCC4)c3n2)CC1.
What is the InChIKey of 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is JFXVQGXBXAMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7S/c27-18-7-9-19(10-8-18)30-24-14-25(31-20-11-12-22(28-15-20)23-6-3-13-34-23)33-26(32-24)21(16-29-33)17-4-1-2-5-17/h3,6,11-19,31H,1-2,4-5,7-10,27H2,(H,30,32).
What are the key properties of 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 473.65 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-aminocyclohexyl)-3-cyclopentyl-7-N-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 171347536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).