1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

C15H24FN5 — CID 98777341

IUPAC1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1C
InChIInChI=1S/C15H24FN5/c1-19(2)10-13-6-11-9-21(5-4-14(11)20(13)3)15-17-7-12(16)8-18-15/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeySVWAGUMOZGYIAE-XBFCOCLRSA-N
MW293.39 g/mol
LogP1.08
Rot. Bonds3

About 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (PubChem CID 98777341) has the molecular formula C15H24FN5 and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
PubChem CID98777341
Molecular FormulaC15H24FN5
Molecular Weight293.39 g/mol
Exact Mass293.20
IUPAC Name1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1C
InChIInChI=1S/C15H24FN5/c1-19(2)10-13-6-11-9-21(5-4-14(11)20(13)3)15-17-7-12(16)8-18-15/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t11-,13+,14+/m1/s1
InChIKeySVWAGUMOZGYIAE-XBFCOCLRSA-N
XLogP1.08
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine (CID 98777341) is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]2N1C.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is SVWAGUMOZGYIAE-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H24FN5/c1-19(2)10-13-6-11-9-21(5-4-14(11)20(13)3)15-17-7-12(16)8-18-15/h7-8,11,13-14H,4-6,9-10H2,1-3H3/t11-,13+,14+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 293.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 98777341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).