4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine

C16H19FN8S — CID 142484626

IUPAC4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4F)n[nH]c3n2)CC1
InChIInChI=1S/C16H19FN8S/c1-16(19)3-6-25(7-4-16)10-8-21-12-14(22-10)23-24-15(12)26-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24)
InChIKeyMMGLKVPVJHKGIU-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.94
Rot. Bonds3

About 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine

4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine (PubChem CID 142484626) has the molecular formula C16H19FN8S and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine
PubChem CID142484626
Molecular FormulaC16H19FN8S
Molecular Weight374.45 g/mol
Exact Mass374.14
IUPAC Name4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4F)n[nH]c3n2)CC1
InChIInChI=1S/C16H19FN8S/c1-16(19)3-6-25(7-4-16)10-8-21-12-14(22-10)23-24-15(12)26-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24)
InChIKeyMMGLKVPVJHKGIU-UHFFFAOYSA-N
XLogP1.94
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine?
The IUPAC name of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine (CID 142484626) is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine?
The canonical SMILES for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine is CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4F)n[nH]c3n2)CC1.
What is the InChIKey of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine?
The InChIKey is MMGLKVPVJHKGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN8S/c1-16(19)3-6-25(7-4-16)10-8-21-12-14(22-10)23-24-15(12)26-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H2,18,20)(H,22,23,24).
What are the key properties of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine?
4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine has a molecular weight of 374.45 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 142484626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).