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

C19H23N5O2 — CID 155683196

IUPAC4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESC[C@@]12CNC[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
InChIInChI=1S/C19H23N5O2/c1-18-9-20-10-19(18,2)12-24(11-18)15-7-8-21-17(23-15)22-14-5-3-13(4-6-14)16(25)26/h3-8,20H,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t18-,19+
InChIKeyGMNLNRUVIIKGSJ-KDURUIRLSA-N
MW353.43 g/mol
LogP2.35
Rot. Bonds4

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

4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 155683196) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid
PubChem CID155683196
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid
SMILESC[C@@]12CNC[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
InChIInChI=1S/C19H23N5O2/c1-18-9-20-10-19(18,2)12-24(11-18)15-7-8-21-17(23-15)22-14-5-3-13(4-6-14)16(25)26/h3-8,20H,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t18-,19+
InChIKeyGMNLNRUVIIKGSJ-KDURUIRLSA-N
XLogP2.35
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-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)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid (CID 155683196) is 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid is C[C@@]12CNC[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.
What is the InChIKey of 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is GMNLNRUVIIKGSJ-KDURUIRLSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-18-9-20-10-19(18,2)12-24(11-18)15-7-8-21-17(23-15)22-14-5-3-13(4-6-14)16(25)26/h3-8,20H,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t18-,19+.
What are the key properties of 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 353.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 155683196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).