2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide

C58H71ClN12O8S — CID 174182536

About 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide

2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide (PubChem CID 174182536) has the molecular formula C58H71ClN12O8S and a molecular weight of 1131.80 g/mol. Its IUPAC name is 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide
• PubChem CID: 174182536
• Molecular Formula: C58H71ClN12O8S
• Molecular Weight: 1131.80 g/mol
• Exact Mass: 1130.49
• IUPAC Name: 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide
• SMILES: C=C(CN1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1)C(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C58H71ClN12O8S/c1-38(36-70-24-18-42(19-25-70)35-64-55-52(54(60)65-37-66-55)43-12-16-47(17-13-43)79-46-8-6-5-7-9-46)57(74)63-22-21-61-49(72)20-26-75-28-30-77-32-33-78-31-29-76-27-23-62-50(73)34-48-56-69-68-41(4)71(56)58-51(39(2)40(3)80-58)53(67-48)44-10-14-45(59)15-11-44/h5-17,37,42,48H,1,18-36H2,2-4H3,(H,61,72)(H,62,73)(H,63,74)(H3,60,64,65,66)/t48-/m1/s1
• InChIKey: ZRDGLKWLLBVVEQ-QSCHNALKSA-N
• XLogP: 7.21
• TPSA: 243.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.80
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide?

The IUPAC name of 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide (CID 174182536) is 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide.

What is the SMILES notation for 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide?

The canonical SMILES for 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide is C=C(CN1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1)C(=O)NCCNC(=O)CCOCCOCCOCCOCCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide?

The InChIKey is ZRDGLKWLLBVVEQ-QSCHNALKSA-N. The full InChI is InChI=1S/C58H71ClN12O8S/c1-38(36-70-24-18-42(19-25-70)35-64-55-52(54(60)65-37-66-55)43-12-16-47(17-13-43)79-46-8-6-5-7-9-46)57(74)63-22-21-61-49(72)20-26-75-28-30-77-32-33-78-31-29-76-27-23-62-50(73)34-48-56-69-68-41(4)71(56)58-51(39(2)40(3)80-58)53(67-48)44-10-14-45(59)15-11-44/h5-17,37,42,48H,1,18-36H2,2-4H3,(H,61,72)(H,62,73)(H,63,74)(H3,60,64,65,66)/t48-/m1/s1.

What are the key properties of 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide?

2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide has a molecular weight of 1131.80 g/mol, XLogP of 7.21, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]-N-[2-[3-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 174182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).