N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

C51H64N12O5 — CID 166458301

About N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one

N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 166458301) has the molecular formula C51H64N12O5 and a molecular weight of 925.15 g/mol. Its IUPAC name is N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
• PubChem CID: 166458301
• Molecular Formula: C51H64N12O5
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.51
• IUPAC Name: N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
• SMILES: C#Cc1ccc(CNC=O)cc1.CC(C)(C)CC(=O)N1CCC(O)C1.CNc1nnc(-c2ccccc2O)cc1N1CCN(c2ncc(-c3ccc(CN4CCN(C(N)=O)CC4)cc3)cn2)CC1
• InChI: InChI=1S/C31H36N10O2.C10H19NO2.C10H9NO/c1-33-29-27(18-26(36-37-29)25-4-2-3-5-28(25)42)39-14-16-41(17-15-39)31-34-19-24(20-35-31)23-8-6-22(7-9-23)21-38-10-12-40(13-11-38)30(32)43;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2-9-3-5-10(6-4-9)7-11-8-12/h2-9,18-20,42H,10-17,21H2,1H3,(H2,32,43)(H,33,37);8,12H,4-7H2,1-3H3;1,3-6,8H,7H2,(H,11,12)
• InChIKey: LLGLCENPSYUDOW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 209.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The IUPAC name of N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one (CID 166458301) is N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one.

What is the SMILES notation for N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The canonical SMILES for N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is C#Cc1ccc(CNC=O)cc1.CC(C)(C)CC(=O)N1CCC(O)C1.CNc1nnc(-c2ccccc2O)cc1N1CCN(c2ncc(-c3ccc(CN4CCN(C(N)=O)CC4)cc3)cn2)CC1.

What is the InChIKey of N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

The InChIKey is LLGLCENPSYUDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O2.C10H19NO2.C10H9NO/c1-33-29-27(18-26(36-37-29)25-4-2-3-5-28(25)42)39-14-16-41(17-15-39)31-34-19-24(20-35-31)23-8-6-22(7-9-23)21-38-10-12-40(13-11-38)30(32)43;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2-9-3-5-10(6-4-9)7-11-8-12/h2-9,18-20,42H,10-17,21H2,1H3,(H2,32,43)(H,33,37);8,12H,4-7H2,1-3H3;1,3-6,8H,7H2,(H,11,12).

What are the key properties of N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one?

N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 925.15 g/mol, XLogP of 4.80, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethynylphenyl)methyl]formamide;4-[[4-[2-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 166458301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).