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

C21H28ClN9 — CID 155455118

IUPAC4-[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
SMILESCn1cc(Nc2ncc(Cl)c(N3CC4(C)CN(Cc5ccn(C)n5)CC4(C)C3)n2)cn1
InChIInChI=1S/C21H28ClN9/c1-20-11-30(10-15-5-6-28(3)27-15)12-21(20,2)14-31(13-20)18-17(22)8-23-19(26-18)25-16-7-24-29(4)9-16/h5-9H,10-14H2,1-4H3,(H,23,25,26)
InChIKeySAFISDCFBFTKGB-UHFFFAOYSA-N
MW441.97 g/mol
LogP2.69
Rot. Bonds5

About 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

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 (PubChem CID 155455118) has the molecular formula C21H28ClN9 and a molecular weight of 441.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155455118
Molecular FormulaC21H28ClN9
Molecular Weight441.97 g/mol
Exact Mass441.22
IUPAC Name4-[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
SMILESCn1cc(Nc2ncc(Cl)c(N3CC4(C)CN(Cc5ccn(C)n5)CC4(C)C3)n2)cn1
InChIInChI=1S/C21H28ClN9/c1-20-11-30(10-15-5-6-28(3)27-15)12-21(20,2)14-31(13-20)18-17(22)8-23-19(26-18)25-16-7-24-29(4)9-16/h5-9H,10-14H2,1-4H3,(H,23,25,26)
InChIKeySAFISDCFBFTKGB-UHFFFAOYSA-N
XLogP2.69
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
[(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
3-(fluoromethyl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-ol
CID 176723754
(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-[(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
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
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
[(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
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
3-ethyl-1-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine
CID 82871072
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
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(Nc2ncc(Cl)c(N3CC4(C)CN(Cc5ccn(C)n5)CC4(C)C3)n2)cn1.
What is the InChIKey of 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?
The InChIKey is SAFISDCFBFTKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN9/c1-20-11-30(10-15-5-6-28(3)27-15)12-21(20,2)14-31(13-20)18-17(22)8-23-19(26-18)25-16-7-24-29(4)9-16/h5-9H,10-14H2,1-4H3,(H,23,25,26).
What are the key properties of 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?
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 has a molecular weight of 441.97 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155455118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).