(3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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

C27H34N10O — CID 135388808

IUPAC(3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3cnn(C)c3)nc21
InChIInChI=1S/C27H34N10O/c1-16-6-9-37(20-5-4-19(31-22(16)20)18-12-30-35(3)14-18)26-23-25(33-34-26)32-21(13-29-23)36-10-7-27(8-11-36)15-38-17(2)24(27)28/h4-5,12-14,16-17,24H,6-11,15,28H2,1-3H3,(H,32,33,34)/t16-,17+,24-/m1/s1
InChIKeyOBJLYOUZHUENII-XVTZWQNCSA-N
MW514.64 g/mol
LogP3.13
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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 135388808) has the molecular formula C27H34N10O and a molecular weight of 514.64 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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 CID135388808
Molecular FormulaC27H34N10O
Molecular Weight514.64 g/mol
Exact Mass514.29
IUPAC Name(3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3cnn(C)c3)nc21
InChIInChI=1S/C27H34N10O/c1-16-6-9-37(20-5-4-19(31-22(16)20)18-12-30-35(3)14-18)26-23-25(33-34-26)32-21(13-29-23)36-10-7-27(8-11-36)15-38-17(2)24(27)28/h4-5,12-14,16-17,24H,6-11,15,28H2,1-3H3,(H,32,33,34)/t16-,17+,24-/m1/s1
InChIKeyOBJLYOUZHUENII-XVTZWQNCSA-N
XLogP3.13
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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 135388808) is (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(-c3cnn(C)c3)nc21.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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 OBJLYOUZHUENII-XVTZWQNCSA-N. The full InChI is InChI=1S/C27H34N10O/c1-16-6-9-37(20-5-4-19(31-22(16)20)18-12-30-35(3)14-18)26-23-25(33-34-26)32-21(13-29-23)36-10-7-27(8-11-36)15-38-17(2)24(27)28/h4-5,12-14,16-17,24H,6-11,15,28H2,1-3H3,(H,32,33,34)/t16-,17+,24-/m1/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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-[(4R)-4-methyl-6-(1-methylpyrazol-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 514.64 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[(4R)-4-methyl-6-(1-methylpyrazol-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 135388808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).