1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C31H39FN8O — CID 123503191

IUPAC1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCC(F)C3)n3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H39FN8O/c1-37(2)15-16-38(3)26-18-27(41-4)25(17-23(26)33)36-31-34-12-10-24(35-31)28-22-9-5-7-20-8-6-13-40(29(20)22)30(28)39-14-11-21(32)19-39/h5,7,9-10,12,17-18,21H,6,8,11,13-16,19,33H2,1-4H3,(H,34,35,36)
InChIKeyVAFAADSODIJINO-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.92
Rot. Bonds9

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 123503191) has the molecular formula C31H39FN8O and a molecular weight of 558.71 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
PubChem CID123503191
Molecular FormulaC31H39FN8O
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCC(F)C3)n3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H39FN8O/c1-37(2)15-16-38(3)26-18-27(41-4)25(17-23(26)33)36-31-34-12-10-24(35-31)28-22-9-5-7-20-8-6-13-40(29(20)22)30(28)39-14-11-21(32)19-39/h5,7,9-10,12,17-18,21H,6,8,11,13-16,19,33H2,1-4H3,(H,34,35,36)
InChIKeyVAFAADSODIJINO-UHFFFAOYSA-N
XLogP4.92
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 123503191) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCC(F)C3)n3c4c(cccc24)CCC3)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
The InChIKey is VAFAADSODIJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O/c1-37(2)15-16-38(3)26-18-27(41-4)25(17-23(26)33)36-31-34-12-10-24(35-31)28-22-9-5-7-20-8-6-13-40(29(20)22)30(28)39-14-11-21(32)19-39/h5,7,9-10,12,17-18,21H,6,8,11,13-16,19,33H2,1-4H3,(H,34,35,36).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 558.71 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-[2-(3-fluoropyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 123503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).