4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid

C23H27N5O3 — CID 155455025

IUPAC4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
InChIInChI=1S/C23H27N5O3/c1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26)/t22-,23+
InChIKeyAZJVZSCTHFATFQ-ZRZAMGCNSA-N
MW421.50 g/mol
LogP3.00
Rot. Bonds5

About 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid

4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 155455025) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID155455025
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
InChIInChI=1S/C23H27N5O3/c1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26)/t22-,23+
InChIKeyAZJVZSCTHFATFQ-ZRZAMGCNSA-N
XLogP3.00
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid (CID 155455025) is 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid is C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.
What is the InChIKey of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is AZJVZSCTHFATFQ-ZRZAMGCNSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31/h5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26)/t22-,23+.
What are the key properties of 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 155455025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).