4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine

C16H20ClN9 — CID 135388517

IUPAC4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
SMILESCC1(N)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C16H20ClN9/c1-16(19)3-6-26(7-4-16)10-8-21-12-14(24-25-15(12)23-10)22-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H4,18,20,22,23,24,25)
InChIKeyGLGDLTZCUDBGKB-UHFFFAOYSA-N
MW373.85 g/mol
LogP2.04
Rot. Bonds3

About 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine

4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine (PubChem CID 135388517) has the molecular formula C16H20ClN9 and a molecular weight of 373.85 g/mol. Its IUPAC name is 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
PubChem CID135388517
Molecular FormulaC16H20ClN9
Molecular Weight373.85 g/mol
Exact Mass373.15
IUPAC Name4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
SMILESCC1(N)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C16H20ClN9/c1-16(19)3-6-26(7-4-16)10-8-21-12-14(24-25-15(12)23-10)22-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H4,18,20,22,23,24,25)
InChIKeyGLGDLTZCUDBGKB-UHFFFAOYSA-N
XLogP2.04
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?
The IUPAC name of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine (CID 135388517) is 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine.
What is the SMILES notation for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?
The canonical SMILES for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine is CC1(N)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?
The InChIKey is GLGDLTZCUDBGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN9/c1-16(19)3-6-26(7-4-16)10-8-21-12-14(24-25-15(12)23-10)22-9-2-5-20-13(18)11(9)17/h2,5,8H,3-4,6-7,19H2,1H3,(H4,18,20,22,23,24,25).
What are the key properties of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?
4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine has a molecular weight of 373.85 g/mol, XLogP of 2.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine is sourced from PubChem (CID 135388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).