1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C25H27ClN6OS — CID 134474215

IUPAC1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H27ClN6OS/c1-25(27)11-13-31(14-12-25)21-15-28-22-23(29-21)32(16-17-7-9-18(33-2)10-8-17)30-24(22)34-20-6-4-3-5-19(20)26/h3-10,15H,11-14,16,27H2,1-2H3
InChIKeyPURBKGPRADTZPY-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.01
Rot. Bonds6

About 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134474215) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134474215
Molecular FormulaC25H27ClN6OS
Molecular Weight495.05 g/mol
Exact Mass494.17
IUPAC Name1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H27ClN6OS/c1-25(27)11-13-31(14-12-25)21-15-28-22-23(29-21)32(16-17-7-9-18(33-2)10-8-17)30-24(22)34-20-6-4-3-5-19(20)26/h3-10,15H,11-14,16,27H2,1-2H3
InChIKeyPURBKGPRADTZPY-UHFFFAOYSA-N
XLogP5.01
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134474215) is 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1ccc(Cn2nc(Sc3ccccc3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.
What is the InChIKey of 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is PURBKGPRADTZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c1-25(27)11-13-31(14-12-25)21-15-28-22-23(29-21)32(16-17-7-9-18(33-2)10-8-17)30-24(22)34-20-6-4-3-5-19(20)26/h3-10,15H,11-14,16,27H2,1-2H3.
What are the key properties of 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 495.05 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134474215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).