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

C25H26Cl2N6OS — CID 134473778

IUPAC1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3cccc(Cl)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H26Cl2N6OS/c1-25(28)10-12-32(13-11-25)20-14-29-22-23(30-20)33(15-16-6-8-17(34-2)9-7-16)31-24(22)35-19-5-3-4-18(26)21(19)27/h3-9,14H,10-13,15,28H2,1-2H3
InChIKeyLPPHYPPGOSTZPT-UHFFFAOYSA-N
MW529.50 g/mol
LogP5.66
Rot. Bonds6

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

1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473778) has the molecular formula C25H26Cl2N6OS and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473778
Molecular FormulaC25H26Cl2N6OS
Molecular Weight529.50 g/mol
Exact Mass528.13
IUPAC Name1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCOc1ccc(Cn2nc(Sc3cccc(Cl)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
InChIInChI=1S/C25H26Cl2N6OS/c1-25(28)10-12-32(13-11-25)20-14-29-22-23(30-20)33(15-16-6-8-17(34-2)9-7-16)31-24(22)35-19-5-3-4-18(26)21(19)27/h3-9,14H,10-13,15,28H2,1-2H3
InChIKeyLPPHYPPGOSTZPT-UHFFFAOYSA-N
XLogP5.66
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473778) is 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is COc1ccc(Cn2nc(Sc3cccc(Cl)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is LPPHYPPGOSTZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6OS/c1-25(28)10-12-32(13-11-25)20-14-29-22-23(30-20)33(15-16-6-8-17(34-2)9-7-16)31-24(22)35-19-5-3-4-18(26)21(19)27/h3-9,14H,10-13,15,28H2,1-2H3.
What are the key properties of 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 529.50 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).