4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine

C26H34N8O2 — CID 170119468

IUPAC4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine
SMILES[H]/N=C/c1cc(-c2cc(Nc3cc(N)c(N(C)CCN4CCOCC4)cc3OC)ncn2)ccc1NC
InChIInChI=1S/C26H34N8O2/c1-29-21-5-4-18(12-19(21)16-27)22-14-26(31-17-30-22)32-23-13-20(28)24(15-25(23)35-3)33(2)6-7-34-8-10-36-11-9-34/h4-5,12-17,27,29H,6-11,28H2,1-3H3,(H,30,31,32)/b27-16+
InChIKeyNMBOKEVBMXDCKZ-JVWAILMASA-N
MW490.61 g/mol
LogP3.29
Rot. Bonds10

About 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine

4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine (PubChem CID 170119468) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine
PubChem CID170119468
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine
SMILES[H]/N=C/c1cc(-c2cc(Nc3cc(N)c(N(C)CCN4CCOCC4)cc3OC)ncn2)ccc1NC
InChIInChI=1S/C26H34N8O2/c1-29-21-5-4-18(12-19(21)16-27)22-14-26(31-17-30-22)32-23-13-20(28)24(15-25(23)35-3)33(2)6-7-34-8-10-36-11-9-34/h4-5,12-17,27,29H,6-11,28H2,1-3H3,(H,30,31,32)/b27-16+
InChIKeyNMBOKEVBMXDCKZ-JVWAILMASA-N
XLogP3.29
TPSA124.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine?
The IUPAC name of 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine (CID 170119468) is 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine is [H]/N=C/c1cc(-c2cc(Nc3cc(N)c(N(C)CCN4CCOCC4)cc3OC)ncn2)ccc1NC.
What is the InChIKey of 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine?
The InChIKey is NMBOKEVBMXDCKZ-JVWAILMASA-N. The full InChI is InChI=1S/C26H34N8O2/c1-29-21-5-4-18(12-19(21)16-27)22-14-26(31-17-30-22)32-23-13-20(28)24(15-25(23)35-3)33(2)6-7-34-8-10-36-11-9-34/h4-5,12-17,27,29H,6-11,28H2,1-3H3,(H,30,31,32)/b27-16+.
What are the key properties of 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine?
4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine has a molecular weight of 490.61 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[3-methanimidoyl-4-(methylamino)phenyl]pyrimidin-4-yl]-5-methoxy-1-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2,4-triamine is sourced from PubChem (CID 170119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).