(3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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

C28H34N10O2 — CID 142484525

IUPAC(3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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(-c7cnn(C8COC8)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H34N10O2/c1-17-25(29)28(16-40-17)6-9-36(10-7-28)23-12-30-24-26(33-23)34-35-27(24)37-8-2-3-21-22(37)5-4-20(32-21)18-11-31-38(13-18)19-14-39-15-19/h4-5,11-13,17,19,25H,2-3,6-10,14-16,29H2,1H3,(H,33,34,35)/t17-,25+/m0/s1
InChIKeyORIBJNFOSVWUNU-SSOJOUAXSA-N
MW542.65 g/mol
LogP2.60
Rot. Bonds4

About (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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 142484525) has the molecular formula C28H34N10O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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 CID142484525
Molecular FormulaC28H34N10O2
Molecular Weight542.65 g/mol
Exact Mass542.29
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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(-c7cnn(C8COC8)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H34N10O2/c1-17-25(29)28(16-40-17)6-9-36(10-7-28)23-12-30-24-26(33-23)34-35-27(24)37-8-2-3-21-22(37)5-4-20(32-21)18-11-31-38(13-18)19-14-39-15-19/h4-5,11-13,17,19,25H,2-3,6-10,14-16,29H2,1H3,(H,33,34,35)/t17-,25+/m0/s1
InChIKeyORIBJNFOSVWUNU-SSOJOUAXSA-N
XLogP2.60
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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 142484525) is (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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(-c7cnn(C8COC8)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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 ORIBJNFOSVWUNU-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H34N10O2/c1-17-25(29)28(16-40-17)6-9-36(10-7-28)23-12-30-24-26(33-23)34-35-27(24)37-8-2-3-21-22(37)5-4-20(32-21)18-11-31-38(13-18)19-14-39-15-19/h4-5,11-13,17,19,25H,2-3,6-10,14-16,29H2,1H3,(H,33,34,35)/t17-,25+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-[1-(oxetan-3-yl)pyrazol-4-yl]-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-(oxetan-3-yl)pyrazol-4-yl]-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 542.65 g/mol, XLogP of 2.60, 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-(oxetan-3-yl)pyrazol-4-yl]-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 142484525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).