[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

C26H34N10O2 — CID 139527606

IUPAC[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILES[H]/N=C/C=C(\N)c1ccc2c(n1)CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)nc12
InChIInChI=1S/C26H34N10O2/c1-15-22(29)26(14-38-15)7-11-35(12-8-26)24-19(13-37)31-21-23(32-24)33-34-25(21)36-10-2-3-18-20(36)5-4-17(30-18)16(28)6-9-27/h4-6,9,15,22,27,37H,2-3,7-8,10-14,28-29H2,1H3,(H,32,33,34)/b16-6-,27-9+/t15-,22+/m0/s1
InChIKeyMHMHWNWOBXZQRR-IYLKDWDOSA-N
MW518.63 g/mol
LogP1.61
Rot. Bonds5

About [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol

[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 139527606) has the molecular formula C26H34N10O2 and a molecular weight of 518.63 g/mol. Its IUPAC name is [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID139527606
Molecular FormulaC26H34N10O2
Molecular Weight518.63 g/mol
Exact Mass518.29
IUPAC Name[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILES[H]/N=C/C=C(\N)c1ccc2c(n1)CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)nc12
InChIInChI=1S/C26H34N10O2/c1-15-22(29)26(14-38-15)7-11-35(12-8-26)24-19(13-37)31-21-23(32-24)33-34-25(21)36-10-2-3-18-20(36)5-4-17(30-18)16(28)6-9-27/h4-6,9,15,22,27,37H,2-3,7-8,10-14,28-29H2,1H3,(H,32,33,34)/b16-6-,27-9+/t15-,22+/m0/s1
InChIKeyMHMHWNWOBXZQRR-IYLKDWDOSA-N
XLogP1.61
TPSA179.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol with MolForge

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Related Compounds

[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-6-(4-methanimidoyl-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 153346470
(3S,4S)-8-[3-[6-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 142484390
2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
CID 135388867
(3S)-3-methyl-8-[3-[6-(1H-pyrazol-5-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 142484357
(3S,4S)-3-methyl-8-[3-[6-(1,3-oxazol-2-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 135388745
(3S,4S)-8-[3-[6-(2,5-dihydrofuran-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366237
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
(3S,4S)-8-[3-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366294
N-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 135388909
(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366391
(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388882
methyl 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazine-1-carboxylate;hydrochloride
CID 142484380

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 139527606) is [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is [H]/N=C/C=C(\N)c1ccc2c(n1)CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)nc12.
What is the InChIKey of [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is MHMHWNWOBXZQRR-IYLKDWDOSA-N. The full InChI is InChI=1S/C26H34N10O2/c1-15-22(29)26(14-38-15)7-11-35(12-8-26)24-19(13-37)31-21-23(32-24)33-34-25(21)36-10-2-3-18-20(36)5-4-17(30-18)16(28)6-9-27/h4-6,9,15,22,27,37H,2-3,7-8,10-14,28-29H2,1H3,(H,32,33,34)/b16-6-,27-9+/t15-,22+/m0/s1.
What are the key properties of [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 518.63 g/mol, XLogP of 1.61, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(Z)-1-amino-3-iminoprop-1-enyl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 139527606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).