1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole

C40H53F5N10O — CID 145145328

About 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole

1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole (PubChem CID 145145328) has the molecular formula C40H53F5N10O and a molecular weight of 784.92 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole.

Molecular Properties

• Compound Name: 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole
• PubChem CID: 145145328
• Molecular Formula: C40H53F5N10O
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.43
• IUPAC Name: 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole
• SMILES: C/C=C(\C)N1CCNCC1.C=C1CC=C(C)N1.CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(F)F)nc2)CC1.CF
• InChI: InChI=1S/C25H25F4N7O.C8H16N2.C6H9N.CH3F/c1-3-35-6-8-36(9-7-35)15-4-5-19(30-12-15)34-24-20(23(28)29)25(32-13-31-24)37-18-11-17(26)22-16(21(18)27)10-14(2)33-22;1-3-8(2)10-6-4-9-5-7-10;1-5-3-4-6(2)7-5;1-2/h4-5,10-13,23,33H,3,6-9H2,1-2H3,(H,30,31,32,34);3,9H,4-7H2,1-2H3;4,7H,1,3H2,2H3;1H3/b;8-3+
• InChIKey: FTJMOLCAYYQTSY-YKRVXXTFSA-N
• XLogP: 8.35
• TPSA: 109.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole?

The IUPAC name of 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole (CID 145145328) is 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole.

What is the SMILES notation for 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole?

The canonical SMILES for 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole is C/C=C(\C)N1CCNCC1.C=C1CC=C(C)N1.CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(F)F)nc2)CC1.CF.

What is the InChIKey of 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole?

The InChIKey is FTJMOLCAYYQTSY-YKRVXXTFSA-N. The full InChI is InChI=1S/C25H25F4N7O.C8H16N2.C6H9N.CH3F/c1-3-35-6-8-36(9-7-35)15-4-5-19(30-12-15)34-24-20(23(28)29)25(32-13-31-24)37-18-11-17(26)22-16(21(18)27)10-14(2)33-22;1-3-8(2)10-6-4-9-5-7-10;1-5-3-4-6(2)7-5;1-2/h4-5,10-13,23,33H,3,6-9H2,1-2H3,(H,30,31,32,34);3,9H,4-7H2,1-2H3;4,7H,1,3H2,2H3;1H3/b;8-3+;;.

What are the key properties of 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole?

1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole has a molecular weight of 784.92 g/mol, XLogP of 8.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-but-2-en-2-yl]piperazine;5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;fluoromethane;5-methyl-2-methylidene-1,3-dihydropyrrole is sourced from PubChem (CID 145145328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).