(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H24FN5O3 — CID 133130279

IUPAC(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@@H]3CN(CCCOC)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C16H24FN5O3/c1-18-13-12(17)6-19-15(20-13)22-8-11-7-21(4-3-5-25-2)9-16(11,10-22)14(23)24/h6,11H,3-5,7-10H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,16-/m0/s1
InChIKeyJPIDSIIEQJQDKI-ZBEGNZNMSA-N
MW353.40 g/mol
LogP0.52
Rot. Bonds7

About (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133130279) has the molecular formula C16H24FN5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133130279
Molecular FormulaC16H24FN5O3
Molecular Weight353.40 g/mol
Exact Mass353.19
IUPAC Name(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCNc1nc(N2C[C@@H]3CN(CCCOC)C[C@]3(C(=O)O)C2)ncc1F
InChIInChI=1S/C16H24FN5O3/c1-18-13-12(17)6-19-15(20-13)22-8-11-7-21(4-3-5-25-2)9-16(11,10-22)14(23)24/h6,11H,3-5,7-10H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,16-/m0/s1
InChIKeyJPIDSIIEQJQDKI-ZBEGNZNMSA-N
XLogP0.52
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133130279) is (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CNc1nc(N2C[C@@H]3CN(CCCOC)C[C@]3(C(=O)O)C2)ncc1F.
What is the InChIKey of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JPIDSIIEQJQDKI-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H24FN5O3/c1-18-13-12(17)6-19-15(20-13)22-8-11-7-21(4-3-5-25-2)9-16(11,10-22)14(23)24/h6,11H,3-5,7-10H2,1-2H3,(H,23,24)(H,18,19,20)/t11-,16-/m0/s1.
What are the key properties of (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 353.40 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-(3-methoxypropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133130279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).