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

C26H33N11O — CID 135388136

IUPAC(3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C)c6nc(-c7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H33N11O/c1-16-22(27)26(15-38-16)6-8-36(9-7-26)20-13-28-21-23(31-20)32-33-25(21)37-11-10-34(2)24-19(37)5-4-18(30-24)17-12-29-35(3)14-17/h4-5,12-14,16,22H,6-11,15,27H2,1-3H3,(H,31,32,33)/t16-,22+/m0/s1
InChIKeyDBJQSUAFLDYBJA-KSFYIVLOSA-N
MW515.63 g/mol
LogP2.07
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388136) has the molecular formula C26H33N11O and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135388136
Molecular FormulaC26H33N11O
Molecular Weight515.63 g/mol
Exact Mass515.29
IUPAC Name(3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C)c6nc(-c7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H33N11O/c1-16-22(27)26(15-38-16)6-8-36(9-7-26)20-13-28-21-23(31-20)32-33-25(21)37-11-10-34(2)24-19(37)5-4-18(30-24)17-12-29-35(3)14-17/h4-5,12-14,16,22H,6-11,15,27H2,1-3H3,(H,31,32,33)/t16-,22+/m0/s1
InChIKeyDBJQSUAFLDYBJA-KSFYIVLOSA-N
XLogP2.07
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135388136) is (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C)c6nc(-c7cnn(C)c7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is DBJQSUAFLDYBJA-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H33N11O/c1-16-22(27)26(15-38-16)6-8-36(9-7-26)20-13-28-21-23(31-20)32-33-25(21)37-11-10-34(2)24-19(37)5-4-18(30-24)17-12-29-35(3)14-17/h4-5,12-14,16,22H,6-11,15,27H2,1-3H3,(H,31,32,33)/t16-,22+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 515.63 g/mol, XLogP of 2.07, 3 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-[4-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[2,3-b]pyrazin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).