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

C17H24Cl3N9 — CID 142484329

IUPAC4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
SMILESCC1(CN)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1.Cl.Cl
InChIInChI=1S/C17H22ClN9.2ClH/c1-17(9-19)3-6-27(7-4-17)11-8-22-13-15(25-26-16(13)24-11)23-10-2-5-21-14(20)12(10)18;;/h2,5,8H,3-4,6-7,9,19H2,1H3,(H4,20,21,23,24,25,26);2*1H
InChIKeyCRGZXRNOYGXSCQ-UHFFFAOYSA-N
MW460.80 g/mol
LogP3.14
Rot. Bonds4

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

4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride (PubChem CID 142484329) has the molecular formula C17H24Cl3N9 and a molecular weight of 460.80 g/mol. Its IUPAC name is 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
PubChem CID142484329
Molecular FormulaC17H24Cl3N9
Molecular Weight460.80 g/mol
Exact Mass459.12
IUPAC Name4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
SMILESCC1(CN)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1.Cl.Cl
InChIInChI=1S/C17H22ClN9.2ClH/c1-17(9-19)3-6-27(7-4-17)11-8-22-13-15(25-26-16(13)24-11)23-10-2-5-21-14(20)12(10)18;;/h2,5,8H,3-4,6-7,9,19H2,1H3,(H4,20,21,23,24,25,26);2*1H
InChIKeyCRGZXRNOYGXSCQ-UHFFFAOYSA-N
XLogP3.14
TPSA134.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.80
LogP ≤ 53.14
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-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride (CID 142484329) is 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride is CC1(CN)CCN(c2cnc3c(Nc4ccnc(N)c4Cl)[nH]nc3n2)CC1.Cl.Cl.
What is the InChIKey of 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?
The InChIKey is CRGZXRNOYGXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN9.2ClH/c1-17(9-19)3-6-27(7-4-17)11-8-22-13-15(25-26-16(13)24-11)23-10-2-5-21-14(20)12(10)18;;/h2,5,8H,3-4,6-7,9,19H2,1H3,(H4,20,21,23,24,25,26);2*1H.
What are the key properties of 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride?
4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride has a molecular weight of 460.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 142484329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).