3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide

C51H64N14O — CID 91117431

About 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide

3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide (PubChem CID 91117431) has the molecular formula C51H64N14O and a molecular weight of 889.17 g/mol. Its IUPAC name is 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide.

Molecular Properties

• Compound Name: 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide
• PubChem CID: 91117431
• Molecular Formula: C51H64N14O
• Molecular Weight: 889.17 g/mol
• Exact Mass: 888.54
• IUPAC Name: 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide
• SMILES: [H]/N=C(\C)CC(N)=Nc1cc(N2CCN(CC3CCCO3)CC2)nc(/C=C/c2cccc(C3CCN(CC4CCN(c5cc(Nc6cc(C)[nH]n6)nc(/C=C/c6ccccc6)n5)C4)CC3)c2)n1
• InChI: InChI=1S/C51H64N14O/c1-36(52)28-44(53)54-47-31-50(64-25-23-63(24-26-64)35-43-12-7-27-66-43)58-46(55-47)16-14-39-10-6-11-42(30-39)41-18-20-62(21-19-41)33-40-17-22-65(34-40)51-32-48(57-49-29-37(2)60-61-49)56-45(59-51)15-13-38-8-4-3-5-9-38/h3-6,8-11,13-16,29-32,40-41,43,52H,7,12,17-28,33-35H2,1-2H3,(H2,53,54,55,58)(H2,56,57,59,60,61)/b15-13+,16-14+,52-36+
• InChIKey: FBRJQILXMMVQNP-KUIGYARISA-N
• XLogP: 7.81
• TPSA: 176.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.17
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide?

The IUPAC name of 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide (CID 91117431) is 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide.

What is the SMILES notation for 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide?

The canonical SMILES for 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide is [H]/N=C(\C)CC(N)=Nc1cc(N2CCN(CC3CCCO3)CC2)nc(/C=C/c2cccc(C3CCN(CC4CCN(c5cc(Nc6cc(C)[nH]n6)nc(/C=C/c6ccccc6)n5)C4)CC3)c2)n1.

What is the InChIKey of 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide?

The InChIKey is FBRJQILXMMVQNP-KUIGYARISA-N. The full InChI is InChI=1S/C51H64N14O/c1-36(52)28-44(53)54-47-31-50(64-25-23-63(24-26-64)35-43-12-7-27-66-43)58-46(55-47)16-14-39-10-6-11-42(30-39)41-18-20-62(21-19-41)33-40-17-22-65(34-40)51-32-48(57-49-29-37(2)60-61-49)56-45(59-51)15-13-38-8-4-3-5-9-38/h3-6,8-11,13-16,29-32,40-41,43,52H,7,12,17-28,33-35H2,1-2H3,(H2,53,54,55,58)(H2,56,57,59,60,61)/b15-13+,16-14+,52-36+.

What are the key properties of 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide?

3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide has a molecular weight of 889.17 g/mol, XLogP of 7.81, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-imino-N'-[2-[(E)-2-[3-[1-[[1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]ethenyl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]butanimidamide is sourced from PubChem (CID 91117431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).