5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C26H31N7S — CID 155553824

IUPAC5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3N)nc12
InChIInChI=1S/C26H31N7S/c1-16(2)22-23-24(33-32-22)25(31-26(30-23)34-21-9-4-3-7-19(21)27)29-15-17-10-12-18(13-11-17)20-8-5-6-14-28-20/h5-6,8,10-14,16,19,21H,3-4,7,9,15,27H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyFNDLLZHSIMSQKA-UHFFFAOYSA-N
MW473.65 g/mol
LogP5.51
Rot. Bonds7

About 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 155553824) has the molecular formula C26H31N7S and a molecular weight of 473.65 g/mol. Its IUPAC name is 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID155553824
Molecular FormulaC26H31N7S
Molecular Weight473.65 g/mol
Exact Mass473.24
IUPAC Name5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3N)nc12
InChIInChI=1S/C26H31N7S/c1-16(2)22-23-24(33-32-22)25(31-26(30-23)34-21-9-4-3-7-19(21)27)29-15-17-10-12-18(13-11-17)20-8-5-6-14-28-20/h5-6,8,10-14,16,19,21H,3-4,7,9,15,27H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyFNDLLZHSIMSQKA-UHFFFAOYSA-N
XLogP5.51
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 155553824) is 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3N)nc12.
What is the InChIKey of 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is FNDLLZHSIMSQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7S/c1-16(2)22-23-24(33-32-22)25(31-26(30-23)34-21-9-4-3-7-19(21)27)29-15-17-10-12-18(13-11-17)20-8-5-6-14-28-20/h5-6,8,10-14,16,19,21H,3-4,7,9,15,27H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 473.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminocyclohexyl)sulfanyl-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 155553824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).