1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

C21H27N9O — CID 118073609

IUPAC1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIInChI=1S/C21H27N9O/c1-5-17(31)28-7-14-9-29(10-15(14)8-28)21-25-19(24-16-6-23-27(4)11-16)18-20(26-21)30(12-22-18)13(2)3/h5-6,11-15H,1,7-10H2,2-4H3,(H,24,25,26)/t14-,15+
InChIKeyVLUFVWDZAMAWPX-GASCZTMLSA-N
MW421.51 g/mol
LogP1.96
Rot. Bonds5

About 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (PubChem CID 118073609) has the molecular formula C21H27N9O and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
PubChem CID118073609
Molecular FormulaC21H27N9O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIInChI=1S/C21H27N9O/c1-5-17(31)28-7-14-9-29(10-15(14)8-28)21-25-19(24-16-6-23-27(4)11-16)18-20(26-21)30(12-22-18)13(2)3/h5-6,11-15H,1,7-10H2,2-4H3,(H,24,25,26)/t14-,15+
InChIKeyVLUFVWDZAMAWPX-GASCZTMLSA-N
XLogP1.96
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073538
N-((3R,4R)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073677
N-((3S,4S)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073685
N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073729
N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073730
1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 135128874
N-[(3R)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 145977756
N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]propanamide
CID 137348699
N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]-3-sulfanylpropanamide
CID 124222447
N-[(3R,4R)-4-fluoro-1-[6-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073532
N-[(3R,4S)-4-fluoro-1-[6-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073534
1-[3-Fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073541

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (CID 118073609) is 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
The InChIKey is VLUFVWDZAMAWPX-GASCZTMLSA-N. The full InChI is InChI=1S/C21H27N9O/c1-5-17(31)28-7-14-9-29(10-15(14)8-28)21-25-19(24-16-6-23-27(4)11-16)18-20(26-21)30(12-22-18)13(2)3/h5-6,11-15H,1,7-10H2,2-4H3,(H,24,25,26)/t14-,15+.
What are the key properties of 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?
1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one has a molecular weight of 421.51 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118073609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).