1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea

C26H34N8O — CID 146229660

IUPAC1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
SMILES[H]/N=C/c1cc(NC(=O)NCCNC(CC)CN(C)c2ccccc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C26H34N8O/c1-4-21(18-34(3)23-8-6-5-7-9-23)29-12-13-30-26(35)33-25-15-20(16-27)24(17-31-25)32-22-10-11-28-19(2)14-22/h5-11,14-17,21,27,29H,4,12-13,18H2,1-3H3,(H,28,32)(H2,30,31,33,35)/b27-16+
InChIKeyZIZBOCZDNXKONU-JVWAILMASA-N
MW474.61 g/mol
LogP4.15
Rot. Bonds12

About 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea

1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea (PubChem CID 146229660) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea.

Molecular Properties

Compound Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
PubChem CID146229660
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea
SMILES[H]/N=C/c1cc(NC(=O)NCCNC(CC)CN(C)c2ccccc2)ncc1Nc1ccnc(C)c1
InChIInChI=1S/C26H34N8O/c1-4-21(18-34(3)23-8-6-5-7-9-23)29-12-13-30-26(35)33-25-15-20(16-27)24(17-31-25)32-22-10-11-28-19(2)14-22/h5-11,14-17,21,27,29H,4,12-13,18H2,1-3H3,(H,28,32)(H2,30,31,33,35)/b27-16+
InChIKeyZIZBOCZDNXKONU-JVWAILMASA-N
XLogP4.15
TPSA118.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea?
The IUPAC name of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea (CID 146229660) is 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea.
What is the SMILES notation for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea?
The canonical SMILES for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea is [H]/N=C/c1cc(NC(=O)NCCNC(CC)CN(C)c2ccccc2)ncc1Nc1ccnc(C)c1.
What is the InChIKey of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea?
The InChIKey is ZIZBOCZDNXKONU-JVWAILMASA-N. The full InChI is InChI=1S/C26H34N8O/c1-4-21(18-34(3)23-8-6-5-7-9-23)29-12-13-30-26(35)33-25-15-20(16-27)24(17-31-25)32-22-10-11-28-19(2)14-22/h5-11,14-17,21,27,29H,4,12-13,18H2,1-3H3,(H,28,32)(H2,30,31,33,35)/b27-16+.
What are the key properties of 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea?
1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea has a molecular weight of 474.61 g/mol, XLogP of 4.15, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methanimidoyl-5-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]-3-[2-[1-(N-methylanilino)butan-2-ylamino]ethyl]urea is sourced from PubChem (CID 146229660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).