(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

C17H22FN7O — CID 175697307

IUPAC(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
SMILESCn1cc(Nc2ncc(F)c(N3C[C@]4(C)CN(C=O)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C17H22FN7O/c1-16-7-24(11-26)8-17(16,2)10-25(9-16)14-13(18)5-19-15(22-14)21-12-4-20-23(3)6-12/h4-6,11H,7-10H2,1-3H3,(H,19,21,22)/t16-,17+
InChIKeyDSVQIFRRRYVTHU-CALCHBBNSA-N
MW359.41 g/mol
LogP1.40
Rot. Bonds4

About (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

(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 (PubChem CID 175697307) has the molecular formula C17H22FN7O and a molecular weight of 359.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175697307
Molecular FormulaC17H22FN7O
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Name(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
SMILESCn1cc(Nc2ncc(F)c(N3C[C@]4(C)CN(C=O)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C17H22FN7O/c1-16-7-24(11-26)8-17(16,2)10-25(9-16)14-13(18)5-19-15(22-14)21-12-4-20-23(3)6-12/h4-6,11H,7-10H2,1-3H3,(H,19,21,22)/t16-,17+
InChIKeyDSVQIFRRRYVTHU-CALCHBBNSA-N
XLogP1.40
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-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
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
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723865
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
(1R,5S,6S)-N-[3-[(1S)-2,2-difluorocyclopropyl]oxiran-2-yl]-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 162570391
2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carbaldehyde
CID 165142431
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
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
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-N-(1-methylpyrazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 130532664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1cc(Nc2ncc(F)c(N3C[C@]4(C)CN(C=O)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of (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?
The InChIKey is DSVQIFRRRYVTHU-CALCHBBNSA-N. The full InChI is InChI=1S/C17H22FN7O/c1-16-7-24(11-26)8-17(16,2)10-25(9-16)14-13(18)5-19-15(22-14)21-12-4-20-23(3)6-12/h4-6,11H,7-10H2,1-3H3,(H,19,21,22)/t16-,17+.
What are the key properties of (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?
(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 has a molecular weight of 359.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175697307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).