[(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

C20H26ClN7O2 — CID 155454998

IUPAC[(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
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5(O)CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H26ClN7O2/c1-18-9-27(10-19(18,2)12-28(11-18)16(29)20(30)4-5-20)15-14(21)7-22-17(25-15)24-13-6-23-26(3)8-13/h6-8,30H,4-5,9-12H2,1-3H3,(H,22,24,25)/t18-,19+
InChIKeyANFDEHRVCIBHIQ-KDURUIRLSA-N
MW431.93 g/mol
LogP1.81
Rot. Bonds4

About [(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

[(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 (PubChem CID 155454998) has the molecular formula C20H26ClN7O2 and a molecular weight of 431.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155454998
Molecular FormulaC20H26ClN7O2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name[(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
SMILESCn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5(O)CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C20H26ClN7O2/c1-18-9-27(10-19(18,2)12-28(11-18)16(29)20(30)4-5-20)15-14(21)7-22-17(25-15)24-13-6-23-26(3)8-13/h6-8,30H,4-5,9-12H2,1-3H3,(H,22,24,25)/t18-,19+
InChIKeyANFDEHRVCIBHIQ-KDURUIRLSA-N
XLogP1.81
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

4-[(3aS,6aR)-3a,6a-dimethyl-2-pyrimidin-4-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 155439064
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
[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[(1S)-2-fluoro-2-methylcyclopropyl]methanone
CID 164979667
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
(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
[(3aS,6aR)-2-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 155455032
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-[(3aS,6aR)-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
CID 175697318
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
3-(fluoromethyl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-ol
CID 176723754
1-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 118411017
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5(O)CC5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(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?
The InChIKey is ANFDEHRVCIBHIQ-KDURUIRLSA-N. The full InChI is InChI=1S/C20H26ClN7O2/c1-18-9-27(10-19(18,2)12-28(11-18)16(29)20(30)4-5-20)15-14(21)7-22-17(25-15)24-13-6-23-26(3)8-13/h6-8,30H,4-5,9-12H2,1-3H3,(H,22,24,25)/t18-,19+.
What are the key properties of [(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?
[(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 has a molecular weight of 431.93 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155454998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).