ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine

C52H72N12O3S — CID 170581635

About ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine

ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine (PubChem CID 170581635) has the molecular formula C52H72N12O3S and a molecular weight of 945.30 g/mol. Its IUPAC name is ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine
• PubChem CID: 170581635
• Molecular Formula: C52H72N12O3S
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.56
• IUPAC Name: ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine
• SMILES: C#CN1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1.C/C=C(C(\O)=C/C)/c1cc2c(cc(C3CCN(c4ncc(-c5cc(CC(C)C)on5)cn4)CC3)n2CC)nn1.CC.CN.CN
• InChI: InChI=1S/C30H37N7O2.C18H19N3OS.C2H6.2CH5N/c1-6-23(29(38)7-2)25-15-28-26(34-33-25)16-27(37(28)8-3)20-9-11-36(12-10-20)30-31-17-21(18-32-30)24-14-22(39-35-24)13-19(4)5;1-3-21-10-4-5-16(21)18(22)19-11-14-6-8-15(9-7-14)17-13(2)20-12-23-17;3*1-2/h6-7,14-20,38H,8-13H2,1-5H3;1,6-9,12,16H,4-5,10-11H2,2H3,(H,19,22);1-2H3;2*2H2,1H3/b23-6-,29-7+
• InChIKey: CMGPWWHEOLRSKT-MCWSNGBESA-N
• XLogP: 9.31
• TPSA: 203.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine?

The IUPAC name of ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine (CID 170581635) is ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine.

What is the SMILES notation for ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine?

The canonical SMILES for ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine is C#CN1CCCC1C(=O)NCc1ccc(-c2scnc2C)cc1.C/C=C(C(\O)=C/C)/c1cc2c(cc(C3CCN(c4ncc(-c5cc(CC(C)C)on5)cn4)CC3)n2CC)nn1.CC.CN.CN.

What is the InChIKey of ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine?

The InChIKey is CMGPWWHEOLRSKT-MCWSNGBESA-N. The full InChI is InChI=1S/C30H37N7O2.C18H19N3OS.C2H6.2CH5N/c1-6-23(29(38)7-2)25-15-28-26(34-33-25)16-27(37(28)8-3)20-9-11-36(12-10-20)30-31-17-21(18-32-30)24-14-22(39-35-24)13-19(4)5;1-3-21-10-4-5-16(21)18(22)19-11-14-6-8-15(9-7-14)17-13(2)20-12-23-17;3*1-2/h6-7,14-20,38H,8-13H2,1-5H3;1,6-9,12,16H,4-5,10-11H2,2H3,(H,19,22);1-2H3;2*2H2,1H3/b23-6-,29-7+;;;;.

What are the key properties of ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine?

ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine has a molecular weight of 945.30 g/mol, XLogP of 9.31, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2E,4Z)-4-[5-ethyl-6-[1-[5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]pyrrolo[3,2-c]pyridazin-3-yl]hexa-2,4-dien-3-ol;1-ethynyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine is sourced from PubChem (CID 170581635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).