(E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one

C50H50N14O2 — CID 123946340

About (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one

(E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one (PubChem CID 123946340) has the molecular formula C50H50N14O2 and a molecular weight of 879.05 g/mol. Its IUPAC name is (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one.

Molecular Properties

• Compound Name: (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one
• PubChem CID: 123946340
• Molecular Formula: C50H50N14O2
• Molecular Weight: 879.05 g/mol
• Exact Mass: 878.42
• IUPAC Name: (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one
• SMILES: [H]/N=C(/C=C/n1cc(-c2cnc(-c3cc(Cn4cc(-c5cccc(-c6ncc(-c7cnn(C8CCCC(NC9CCOC9)C8)c7)cn6)c5)cn4)cc(-c4cnn(C)c4)c3)nc2)cn1)C(=O)CC
• InChI: InChI=1S/C50H50N14O2/c1-3-48(65)47(51)10-12-62-29-42(25-57-62)38-19-54-50(55-20-38)37-15-33(14-36(17-37)40-23-56-61(2)28-40)27-63-30-41(24-58-63)34-6-4-7-35(16-34)49-52-21-39(22-53-49)43-26-59-64(31-43)46-9-5-8-44(18-46)60-45-11-13-66-32-45/h4,6-7,10,12,14-17,19-26,28-31,44-46,51,60H,3,5,8-9,11,13,18,27,32H2,1-2H3/b12-10+,51-47-
• InChIKey: FJKMUQZJZMKSDI-NYBBIANKSA-N
• XLogP: 7.97
• TPSA: 185.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.05
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one?

The IUPAC name of (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one (CID 123946340) is (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one.

What is the SMILES notation for (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one?

The canonical SMILES for (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one is [H]/N=C(/C=C/n1cc(-c2cnc(-c3cc(Cn4cc(-c5cccc(-c6ncc(-c7cnn(C8CCCC(NC9CCOC9)C8)c7)cn6)c5)cn4)cc(-c4cnn(C)c4)c3)nc2)cn1)C(=O)CC.

What is the InChIKey of (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one?

The InChIKey is FJKMUQZJZMKSDI-NYBBIANKSA-N. The full InChI is InChI=1S/C50H50N14O2/c1-3-48(65)47(51)10-12-62-29-42(25-57-62)38-19-54-50(55-20-38)37-15-33(14-36(17-37)40-23-56-61(2)28-40)27-63-30-41(24-58-63)34-6-4-7-35(16-34)49-52-21-39(22-53-49)43-26-59-64(31-43)46-9-5-8-44(18-46)60-45-11-13-66-32-45/h4,6-7,10,12,14-17,19-26,28-31,44-46,51,60H,3,5,8-9,11,13,18,27,32H2,1-2H3/b12-10+,51-47-.

What are the key properties of (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one?

(E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one has a molecular weight of 879.05 g/mol, XLogP of 7.97, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-imino-6-[4-[2-[3-(1-methylpyrazol-4-yl)-5-[[4-[3-[5-[1-[3-(oxolan-3-ylamino)cyclohexyl]pyrazol-4-yl]pyrimidin-2-yl]phenyl]pyrazol-1-yl]methyl]phenyl]pyrimidin-5-yl]pyrazol-1-yl]hex-5-en-3-one is sourced from PubChem (CID 123946340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).