6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C23H27N9O2 — CID 156526004

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES[H]/N=C/C=C\c1ncc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)[nH]1
InChIInChI=1S/C23H27N9O2/c1-14-19(25)23(13-34-14)7-10-32(11-8-23)22-28-20-18(21(33)31(22)2)16(29-30-20)6-5-15-12-26-17(27-15)4-3-9-24/h3-4,9,12,14,19,24H,7-8,10-11,13,25H2,1-2H3,(H,26,27)(H,29,30)/b4-3-,24-9+/t14-,19+/m0/s1
InChIKeyDRTATJONUBAHTG-QPMYITHTSA-N
MW461.53 g/mol
LogP0.77
Rot. Bonds3

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156526004) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156526004
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILES[H]/N=C/C=C\c1ncc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)[nH]1
InChIInChI=1S/C23H27N9O2/c1-14-19(25)23(13-34-14)7-10-32(11-8-23)22-28-20-18(21(33)31(22)2)16(29-30-20)6-5-15-12-26-17(27-15)4-3-9-24/h3-4,9,12,14,19,24H,7-8,10-11,13,25H2,1-2H3,(H,26,27)(H,29,30)/b4-3-,24-9+/t14-,19+/m0/s1
InChIKeyDRTATJONUBAHTG-QPMYITHTSA-N
XLogP0.77
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156526004) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is [H]/N=C/C=C\c1ncc(C#Cc2[nH]nc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)n(C)c(=O)c23)[nH]1.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is DRTATJONUBAHTG-QPMYITHTSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-14-19(25)23(13-34-14)7-10-32(11-8-23)22-28-20-18(21(33)31(22)2)16(29-30-20)6-5-15-12-26-17(27-15)4-3-9-24/h3-4,9,12,14,19,24H,7-8,10-11,13,25H2,1-2H3,(H,26,27)(H,29,30)/b4-3-,24-9+/t14-,19+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 461.53 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[2-[(Z)-3-iminoprop-1-enyl]-1H-imidazol-5-yl]ethynyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156526004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).