(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C26H32N10O2 — CID 167366343

IUPAC(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Oc7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H32N10O2/c1-16-23(27)26(15-37-16)7-10-35(11-8-26)20-13-28-22-24(31-20)32-33-25(22)36-9-3-4-18-19(36)5-6-21(30-18)38-17-12-29-34(2)14-17/h5-6,12-14,16,23H,3-4,7-11,15,27H2,1-2H3,(H,31,32,33)/t16-,23+/m0/s1
InChIKeyHLBMDCXKXJKVEG-QMHKHESXSA-N
MW516.61 g/mol
LogP2.69
Rot. Bonds4

About (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366343) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID167366343
Molecular FormulaC26H32N10O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Oc7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H32N10O2/c1-16-23(27)26(15-37-16)7-10-35(11-8-26)20-13-28-22-24(31-20)32-33-25(22)36-9-3-4-18-19(36)5-6-21(30-18)38-17-12-29-34(2)14-17/h5-6,12-14,16,23H,3-4,7-11,15,27H2,1-2H3,(H,31,32,33)/t16-,23+/m0/s1
InChIKeyHLBMDCXKXJKVEG-QMHKHESXSA-N
XLogP2.69
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366343) is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Oc7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is HLBMDCXKXJKVEG-QMHKHESXSA-N. The full InChI is InChI=1S/C26H32N10O2/c1-16-23(27)26(15-37-16)7-10-35(11-8-26)20-13-28-22-24(31-20)32-33-25(22)36-9-3-4-18-19(36)5-6-21(30-18)38-17-12-29-34(2)14-17/h5-6,12-14,16,23H,3-4,7-11,15,27H2,1-2H3,(H,31,32,33)/t16-,23+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 516.61 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)oxy-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).