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

C31H40N8O — CID 129222433

IUPAC1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCCC3)n3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H40N8O/c1-36(2)17-18-37(3)26-20-27(40-4)25(19-23(26)32)35-31-33-13-12-24(34-31)28-22-11-7-9-21-10-8-16-39(29(21)22)30(28)38-14-5-6-15-38/h7,9,11-13,19-20H,5-6,8,10,14-18,32H2,1-4H3,(H,33,34,35)
InChIKeyZJEWYTOOEYKSGB-UHFFFAOYSA-N
MW540.72 g/mol
LogP4.98
Rot. Bonds9

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

1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 129222433) has the molecular formula C31H40N8O and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID129222433
Molecular FormulaC31H40N8O
Molecular Weight540.72 g/mol
Exact Mass540.33
IUPAC Name1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
SMILESCOc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCCC3)n3c4c(cccc24)CCC3)n1
InChIInChI=1S/C31H40N8O/c1-36(2)17-18-37(3)26-20-27(40-4)25(19-23(26)32)35-31-33-13-12-24(34-31)28-22-11-7-9-21-10-8-16-39(29(21)22)30(28)38-14-5-6-15-38/h7,9,11-13,19-20H,5-6,8,10,14-18,32H2,1-4H3,(H,33,34,35)
InChIKeyZJEWYTOOEYKSGB-UHFFFAOYSA-N
XLogP4.98
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 54.98
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]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 129222433) is 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2c(N3CCCC3)n3c4c(cccc24)CCC3)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is ZJEWYTOOEYKSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O/c1-36(2)17-18-37(3)26-20-27(40-4)25(19-23(26)32)35-31-33-13-12-24(34-31)28-22-11-7-9-21-10-8-16-39(29(21)22)30(28)38-14-5-6-15-38/h7,9,11-13,19-20H,5-6,8,10,14-18,32H2,1-4H3,(H,33,34,35).
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine?
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 540.72 g/mol, XLogP of 4.98, 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]-5-methoxy-1-N-methyl-4-N-[4-(2-pyrrolidin-1-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 129222433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).