N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide

C53H39F2N15O3 — CID 155309482

IUPACN-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide
SMILESC#Cc1cc2c3cc(Oc4nccc(C)n4)c(F)cc3c3c4c(N)ncnc4n(CC4CC4NC(=O)c4n[nH]c5cc(-c6c(-c7ccc(NC(=O)C(=C)C)cc7)n(C)c7ncnc(N)c67)ccc45)c3c2c(F)n1
InChIInChI=1S/C53H39F2N15O3/c1-6-28-17-32-31-19-37(73-53-58-14-13-24(4)63-53)34(54)18-33(31)39-42-48(57)60-22-62-50(42)70(45(39)40(32)46(55)64-28)20-27-16-35(27)66-52(72)43-30-12-9-26(15-36(30)67-68-43)38-41-47(56)59-21-61-49(41)69(5)44(38)25-7-10-29(11-8-25)65-51(71)23(2)3/h1,7-15,17-19,21-22,27,35H,2,16,20H2,3-5H3,(H,65,71)(H,66,72)(H,67,68)(H2,56,59,61)(H2,57,60,62)
InChIKeySMGIQFJCLROYMB-UHFFFAOYSA-N
MW971.99 g/mol
LogP8.43
Rot. Bonds10

About N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide

N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide (PubChem CID 155309482) has the molecular formula C53H39F2N15O3 and a molecular weight of 971.99 g/mol. Its IUPAC name is N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide
PubChem CID155309482
Molecular FormulaC53H39F2N15O3
Molecular Weight971.99 g/mol
Exact Mass971.33
IUPAC NameN-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide
SMILESC#Cc1cc2c3cc(Oc4nccc(C)n4)c(F)cc3c3c4c(N)ncnc4n(CC4CC4NC(=O)c4n[nH]c5cc(-c6c(-c7ccc(NC(=O)C(=C)C)cc7)n(C)c7ncnc(N)c67)ccc45)c3c2c(F)n1
InChIInChI=1S/C53H39F2N15O3/c1-6-28-17-32-31-19-37(73-53-58-14-13-24(4)63-53)34(54)18-33(31)39-42-48(57)60-22-62-50(42)70(45(39)40(32)46(55)64-28)20-27-16-35(27)66-52(72)43-30-12-9-26(15-36(30)67-68-43)38-41-47(56)59-21-61-49(41)69(5)44(38)25-7-10-29(11-8-25)65-51(71)23(2)3/h1,7-15,17-19,21-22,27,35H,2,16,20H2,3-5H3,(H,65,71)(H,66,72)(H,67,68)(H2,56,59,61)(H2,57,60,62)
InChIKeySMGIQFJCLROYMB-UHFFFAOYSA-N
XLogP8.43
TPSA248.24 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.99
LogP ≤ 58.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide (CID 155309482) is N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide is C#Cc1cc2c3cc(Oc4nccc(C)n4)c(F)cc3c3c4c(N)ncnc4n(CC4CC4NC(=O)c4n[nH]c5cc(-c6c(-c7ccc(NC(=O)C(=C)C)cc7)n(C)c7ncnc(N)c67)ccc45)c3c2c(F)n1.
What is the InChIKey of N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide?
The InChIKey is SMGIQFJCLROYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39F2N15O3/c1-6-28-17-32-31-19-37(73-53-58-14-13-24(4)63-53)34(54)18-33(31)39-42-48(57)60-22-62-50(42)70(45(39)40(32)46(55)64-28)20-27-16-35(27)66-52(72)43-30-12-9-26(15-36(30)67-68-43)38-41-47(56)59-21-61-49(41)69(5)44(38)25-7-10-29(11-8-25)65-51(71)23(2)3/h1,7-15,17-19,21-22,27,35H,2,16,20H2,3-5H3,(H,65,71)(H,66,72)(H,67,68)(H2,56,59,61)(H2,57,60,62).
What are the key properties of N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide?
N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide has a molecular weight of 971.99 g/mol, XLogP of 8.43, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[16-amino-5-ethynyl-3,11-difluoro-10-(4-methylpyrimidin-2-yl)oxy-4,17,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-21-yl]methyl]cyclopropyl]-6-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 155309482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).