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

C22H25N7S — CID 138105941

IUPAC5-(2-aminoethylsulfanyl)-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(SCCN)nc12
InChIInChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyPCQPAKMJSYGXRE-UHFFFAOYSA-N
MW419.56 g/mol
LogP4.20
Rot. Bonds8

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

5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 138105941) has the molecular formula C22H25N7S and a molecular weight of 419.56 g/mol. Its IUPAC name is 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID138105941
Molecular FormulaC22H25N7S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name5-(2-aminoethylsulfanyl)-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(SCCN)nc12
InChIInChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyPCQPAKMJSYGXRE-UHFFFAOYSA-N
XLogP4.20
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 138105941) is 5-(2-aminoethylsulfanyl)-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-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2-aminoethylsulfanyl)-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(SCCN)nc12.
What is the InChIKey of 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is PCQPAKMJSYGXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 419.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylsulfanyl)-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 138105941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).