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

C16H19ClN8S — CID 134474224

IUPAC4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C16H19ClN8S/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)
InChIKeyKIHHBBIGJAYTQC-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.45
Rot. Bonds3

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

4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine (PubChem CID 134474224) has the molecular formula C16H19ClN8S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine.

Molecular Properties

Compound Name4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
PubChem CID134474224
Molecular FormulaC16H19ClN8S
Molecular Weight390.90 g/mol
Exact Mass390.11
IUPAC Name4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine
SMILESCC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4Cl)n[nH]c3n2)CC1
InChIInChI=1S/C16H19ClN8S/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)
InChIKeyKIHHBBIGJAYTQC-UHFFFAOYSA-N
XLogP2.45
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 132166808
CID 132166808
CID 134473735
CID 134473735
CID 135388517
CID 135388517
CID 134473777
CID 134473777
CID 135388182
CID 135388182
CID 135388232
CID 135388232
CID 142484626
CID 142484626
CID 134473730
CID 134473730
CID 132166751
CID 132166751
CID 132166783
CID 132166783
CID 132166848
CID 132166848
CID 132166863
CID 132166863

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-chloropyridin-2-amine?
The IUPAC name of 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine (CID 134474224) is 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-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-chloropyridin-2-amine?
The canonical SMILES for 4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine is CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4Cl)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-chloropyridin-2-amine?
The InChIKey is KIHHBBIGJAYTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8S/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-chloropyridin-2-amine?
4-[[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl]-3-chloropyridin-2-amine has a molecular weight of 390.90 g/mol, XLogP of 2.45, 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-chloropyridin-2-amine is sourced from PubChem (CID 134474224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).