1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C16H18ClN7S — CID 134473730

IUPAC1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccncc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C16H18ClN7S/c1-16(18)3-6-24(7-4-16)12-9-20-13-14(21-12)22-23-15(13)25-11-2-5-19-8-10(11)17/h2,5,8-9H,3-4,6-7,18H2,1H3,(H,21,22,23)
InChIKeyDQJCAYFXCJJSOW-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 134473730) has the molecular formula C16H18ClN7S and a molecular weight of 375.89 g/mol. Its IUPAC name is 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID134473730
Molecular FormulaC16H18ClN7S
Molecular Weight375.89 g/mol
Exact Mass375.10
IUPAC Name1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccncc4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C16H18ClN7S/c1-16(18)3-6-24(7-4-16)12-9-20-13-14(21-12)22-23-15(13)25-11-2-5-19-8-10(11)17/h2,5,8-9H,3-4,6-7,18H2,1H3,(H,21,22,23)
InChIKeyDQJCAYFXCJJSOW-UHFFFAOYSA-N
XLogP2.87
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 134473730) is 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2cnc3c(Sc4ccncc4Cl)n[nH]c3n2)CC1.
What is the InChIKey of 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is DQJCAYFXCJJSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7S/c1-16(18)3-6-24(7-4-16)12-9-20-13-14(21-12)22-23-15(13)25-11-2-5-19-8-10(11)17/h2,5,8-9H,3-4,6-7,18H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 375.89 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-4-pyridinyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 134473730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).