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

C26H36N10O — CID 135388035

IUPAC(3S,4S)-3-methyl-8-[3-(6-piperazin-1-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(N7CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H36N10O/c1-17-23(27)26(16-37-17)6-11-34(12-7-26)21-15-29-22-24(31-21)32-33-25(22)36-10-2-3-18-19(36)4-5-20(30-18)35-13-8-28-9-14-35/h4-5,15,17,23,28H,2-3,6-14,16,27H2,1H3,(H,31,32,33)/t17-,23+/m0/s1
InChIKeyMLDYXOYXNBCXFI-GAJHUEQPSA-N
MW504.64 g/mol
LogP1.57
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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-piperazin-1-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 135388035) has the molecular formula C26H36N10O and a molecular weight of 504.64 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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-piperazin-1-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 CID135388035
Molecular FormulaC26H36N10O
Molecular Weight504.64 g/mol
Exact Mass504.31
IUPAC Name(3S,4S)-3-methyl-8-[3-(6-piperazin-1-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(N7CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H36N10O/c1-17-23(27)26(16-37-17)6-11-34(12-7-26)21-15-29-22-24(31-21)32-33-25(22)36-10-2-3-18-19(36)4-5-20(30-18)35-13-8-28-9-14-35/h4-5,15,17,23,28H,2-3,6-14,16,27H2,1H3,(H,31,32,33)/t17-,23+/m0/s1
InChIKeyMLDYXOYXNBCXFI-GAJHUEQPSA-N
XLogP1.57
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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-piperazin-1-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-piperazin-1-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 135388035) is (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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-piperazin-1-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-piperazin-1-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(N7CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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 MLDYXOYXNBCXFI-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H36N10O/c1-17-23(27)26(16-37-17)6-11-34(12-7-26)21-15-29-22-24(31-21)32-33-25(22)36-10-2-3-18-19(36)4-5-20(30-18)35-13-8-28-9-14-35/h4-5,15,17,23,28H,2-3,6-14,16,27H2,1H3,(H,31,32,33)/t17-,23+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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-piperazin-1-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 504.64 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-(6-piperazin-1-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 135388035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).