N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine

C32H42FN9O — CID 142404176

About N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine

N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine (PubChem CID 142404176) has the molecular formula C32H42FN9O and a molecular weight of 587.75 g/mol. Its IUPAC name is N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine.

Molecular Properties

• Compound Name: N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine
• PubChem CID: 142404176
• Molecular Formula: C32H42FN9O
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.35
• IUPAC Name: N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine
• SMILES: C/C=C(F)\C=N\C.CC/C(N)=C/C(N)=N/c1cc(C)nc(-c2ccc(C(=O)NC(C)c3ccc(C(C)CC)nc3)nc2)n1
• InChI: InChI=1S/C27H34N8O.C5H8FN/c1-6-16(3)22-10-8-19(14-30-22)18(5)33-27(36)23-11-9-20(15-31-23)26-32-17(4)12-25(35-26)34-24(29)13-21(28)7-2;1-3-5(6)4-7-2/h8-16,18H,6-7,28H2,1-5H3,(H,33,36)(H2,29,32,34,35);3-4H,1-2H3/b21-13-;5-3+,7-4+
• InChIKey: VSDREDISISZBNN-MDACLLRRSA-N
• XLogP: 6.05
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine?

The IUPAC name of N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine (CID 142404176) is N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine.

What is the SMILES notation for N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine?

The canonical SMILES for N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine is C/C=C(F)\C=N\C.CC/C(N)=C/C(N)=N/c1cc(C)nc(-c2ccc(C(=O)NC(C)c3ccc(C(C)CC)nc3)nc2)n1.

What is the InChIKey of N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine?

The InChIKey is VSDREDISISZBNN-MDACLLRRSA-N. The full InChI is InChI=1S/C27H34N8O.C5H8FN/c1-6-16(3)22-10-8-19(14-30-22)18(5)33-27(36)23-11-9-20(15-31-23)26-32-17(4)12-25(35-26)34-24(29)13-21(28)7-2;1-3-5(6)4-7-2/h8-16,18H,6-7,28H2,1-5H3,(H,33,36)(H2,29,32,34,35);3-4H,1-2H3/b21-13-;5-3+,7-4+.

What are the key properties of N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine?

N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine has a molecular weight of 587.75 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-butan-2-yl-3-pyridinyl)ethyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]pyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine is sourced from PubChem (CID 142404176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).