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

C31H39F2N9O — CID 142404160

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

N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine (PubChem CID 142404160) has the molecular formula C31H39F2N9O and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine.

Molecular Properties

• Compound Name: N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine
• PubChem CID: 142404160
• Molecular Formula: C31H39F2N9O
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-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(-c2cnc(C(=O)NCc3ccc(C(C)CC)nc3)c(F)c2)n1
• InChI: InChI=1S/C26H31FN8O.C5H8FN/c1-5-15(3)21-8-7-17(12-30-21)13-32-26(36)24-20(27)10-18(14-31-24)25-33-16(4)9-23(35-25)34-22(29)11-19(28)6-2;1-3-5(6)4-7-2/h7-12,14-15H,5-6,13,28H2,1-4H3,(H,32,36)(H2,29,33,34,35);3-4H,1-2H3/b19-11-;5-3+,7-4+
• InChIKey: UELKHTTVKYTBAO-VJYPIMDSSA-N
• XLogP: 5.63
• 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	591.71
LogP ≤ 5	5.63
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-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine?

The IUPAC name of N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine (CID 142404160) is N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine.

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

The canonical SMILES for N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-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(-c2cnc(C(=O)NCc3ccc(C(C)CC)nc3)c(F)c2)n1.

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

The InChIKey is UELKHTTVKYTBAO-VJYPIMDSSA-N. The full InChI is InChI=1S/C26H31FN8O.C5H8FN/c1-5-15(3)21-8-7-17(12-30-21)13-32-26(36)24-20(27)10-18(14-31-24)25-33-16(4)9-23(35-25)34-22(29)11-19(28)6-2;1-3-5(6)4-7-2/h7-12,14-15H,5-6,13,28H2,1-4H3,(H,32,36)(H2,29,33,34,35);3-4H,1-2H3/b19-11-;5-3+,7-4+.

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

N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine has a molecular weight of 591.71 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-butan-2-yl-3-pyridinyl)methyl]-5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-3-fluoropyridine-2-carboxamide;(E)-2-fluoro-N-methylbut-2-en-1-imine is sourced from PubChem (CID 142404160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).