1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one

C21H27N7O — CID 165041525

IUPAC1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one
SMILESC#CCC(=O)N1C[C@@]2(C)CN(c3nc(Nc4cnn(C)c4)ncc3C)C[C@@]2(C)C1
InChIInChI=1S/C21H27N7O/c1-6-7-17(29)27-11-20(3)13-28(14-21(20,4)12-27)18-15(2)8-22-19(25-18)24-16-9-23-26(5)10-16/h1,8-10H,7,11-14H2,2-5H3,(H,22,24,25)/t20-,21+
InChIKeyDNIBQJORUFMQKP-OYRHEFFESA-N
MW393.50 g/mol
LogP1.96
Rot. Bonds4

About 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one

1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one (PubChem CID 165041525) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one
PubChem CID165041525
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one
SMILESC#CCC(=O)N1C[C@@]2(C)CN(c3nc(Nc4cnn(C)c4)ncc3C)C[C@@]2(C)C1
InChIInChI=1S/C21H27N7O/c1-6-7-17(29)27-11-20(3)13-28(14-21(20,4)12-27)18-15(2)8-22-19(25-18)24-16-9-23-26(5)10-16/h1,8-10H,7,11-14H2,2-5H3,(H,22,24,25)/t20-,21+
InChIKeyDNIBQJORUFMQKP-OYRHEFFESA-N
XLogP1.96
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-ol
CID 176723754
[(3aS,6aR)-3a-methyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 155455285
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-hydroxycyclopropyl)methanone
CID 155454998
ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155455080
2-[3-(5-azaspiro[2.4]heptan-5-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723756
(3aR,6aS)-5-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 175697307
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723479
1-[3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2,2-trifluoroethanone
CID 155455293
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723593
4-[3a,6a-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 155455118
2-[3-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723588
2-[4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]ethanol;3-[(3aR,6aS)-2-[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile;tert-butyl (3aR,6aS)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 165056710

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one?
The IUPAC name of 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one (CID 165041525) is 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one?
The canonical SMILES for 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one is C#CCC(=O)N1C[C@@]2(C)CN(c3nc(Nc4cnn(C)c4)ncc3C)C[C@@]2(C)C1.
What is the InChIKey of 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one?
The InChIKey is DNIBQJORUFMQKP-OYRHEFFESA-N. The full InChI is InChI=1S/C21H27N7O/c1-6-7-17(29)27-11-20(3)13-28(14-21(20,4)12-27)18-15(2)8-22-19(25-18)24-16-9-23-26(5)10-16/h1,8-10H,7,11-14H2,2-5H3,(H,22,24,25)/t20-,21+.
What are the key properties of 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one?
1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one has a molecular weight of 393.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3a,6a-dimethyl-2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]but-3-yn-1-one is sourced from PubChem (CID 165041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).