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

C23H27N7S — CID 155514044

IUPAC5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCNCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIInChI=1S/C23H27N7S/c1-15(2)19-20-21(30-29-19)22(28-23(27-20)31-13-12-24-3)26-14-16-7-9-17(10-8-16)18-6-4-5-11-25-18/h4-11,15,24H,12-14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyZMRGMIVLUBBEDR-UHFFFAOYSA-N
MW433.59 g/mol
LogP4.46
Rot. Bonds9

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

5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 155514044) has the molecular formula C23H27N7S and a molecular weight of 433.59 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID155514044
Molecular FormulaC23H27N7S
Molecular Weight433.59 g/mol
Exact Mass433.20
IUPAC Name5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCNCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIInChI=1S/C23H27N7S/c1-15(2)19-20-21(30-29-19)22(28-23(27-20)31-13-12-24-3)26-14-16-7-9-17(10-8-16)18-6-4-5-11-25-18/h4-11,15,24H,12-14H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyZMRGMIVLUBBEDR-UHFFFAOYSA-N
XLogP4.46
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 54.46
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 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 155514044) is 5-[2-(methylamino)ethylsulfanyl]-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-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is CNCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1.
What is the InChIKey of 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is ZMRGMIVLUBBEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7S/c1-15(2)19-20-21(30-29-19)22(28-23(27-20)31-13-12-24-3)26-14-16-7-9-17(10-8-16)18-6-4-5-11-25-18/h4-11,15,24H,12-14H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 433.59 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylsulfanyl]-3-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 155514044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).