16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide

C78H56ClF2N21O3 — CID 155310766

About 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide

16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide (PubChem CID 155310766) has the molecular formula C78H56ClF2N21O3 and a molecular weight of 1408.90 g/mol. Its IUPAC name is 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide.

Molecular Properties

• Compound Name: 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide
• PubChem CID: 155310766
• Molecular Formula: C78H56ClF2N21O3
• Molecular Weight: 1408.90 g/mol
• Exact Mass: 1407.45
• IUPAC Name: 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide
• SMILES: C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6cnc(C#C)cc6C)c(-c6ccc(Oc7nccc(CCn8c9ncnc(N)c9c9c%10cc(F)c(C(=O)NCC(C)C)cc%10c%10c(F)c(C#C)ncc%10c98)n7)c(C#N)c6)c6c(N)ncnc65)n4)c(Cl)c3)c3c(N)ncnc3n2C)cn1
• InChI: InChI=1S/C78H56ClF2N21O3/c1-9-44-24-39(6)51(32-88-44)67-59(63-70(83)92-35-95-73(63)100(67)8)42-13-15-58(54(79)27-42)105-78-87-21-17-47(99-78)18-22-101-68(52-33-89-45(10-2)25-40(52)7)60(64-71(84)93-36-96-74(64)101)41-12-14-57(43(26-41)30-82)104-77-86-20-16-46(98-77)19-23-102-69-53-34-90-56(11-3)66(81)61(53)48-28-50(76(103)91-31-38(4)5)55(80)29-49(48)62(69)65-72(85)94-37-97-75(65)102/h1-3,12-17,20-21,24-29,32-38H,18-19,22-23,31H2,4-8H3,(H,91,103)(H2,83,92,95)(H2,84,93,96)(H2,85,94,97)
• InChIKey: SSBXBVVKXLHYAG-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 331.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.90
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide?

The IUPAC name of 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide (CID 155310766) is 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide.

What is the SMILES notation for 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide?

The canonical SMILES for 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6cnc(C#C)cc6C)c(-c6ccc(Oc7nccc(CCn8c9ncnc(N)c9c9c%10cc(F)c(C(=O)NCC(C)C)cc%10c%10c(F)c(C#C)ncc%10c98)n7)c(C#N)c6)c6c(N)ncnc65)n4)c(Cl)c3)c3c(N)ncnc3n2C)cn1.

What is the InChIKey of 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide?

The InChIKey is SSBXBVVKXLHYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56ClF2N21O3/c1-9-44-24-39(6)51(32-88-44)67-59(63-70(83)92-35-95-73(63)100(67)8)42-13-15-58(54(79)27-42)105-78-87-21-17-47(99-78)18-22-101-68(52-33-89-45(10-2)25-40(52)7)60(64-71(84)93-36-96-74(64)101)41-12-14-57(43(26-41)30-82)104-77-86-20-16-46(98-77)19-23-102-69-53-34-90-56(11-3)66(81)61(53)48-28-50(76(103)91-31-38(4)5)55(80)29-49(48)62(69)65-72(85)94-37-97-75(65)102/h1-3,12-17,20-21,24-29,32-38H,18-19,22-23,31H2,4-8H3,(H,91,103)(H2,83,92,95)(H2,84,93,96)(H2,85,94,97).

What are the key properties of 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide?

16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide has a molecular weight of 1408.90 g/mol, XLogP of 12.92, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-21-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-chlorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-cyanophenoxy]pyrimidin-4-yl]ethyl]-5-ethynyl-6,11-difluoro-N-(2-methylpropyl)-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-10-carboxamide is sourced from PubChem (CID 155310766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).