N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide

C57H53F4N9O9 — CID 154939867

IUPACN-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NC)c(C(=O)c3c(F)c(OC)c(C4CC4Nc4cc5cc(NC6COCCC6NC(=O)C=C)ncc5cc4C(=O)c4c(F)c(OC)cc(OC)c4F)c(OC)c3F)cc2cn1
InChIInChI=1S/C57H53F4N9O9/c1-9-44(71)68-34-11-12-79-25-39(34)67-42-17-28-16-36(33(14-30(28)22-64-42)55(74)47-49(58)40(75-5)20-41(76-6)50(47)59)66-37-19-31(37)46-56(77-7)51(60)48(52(61)57(46)78-8)54(73)32-13-29-23-65-43(18-27(29)15-35(32)62-4)70-53-26(3)21-63-24-38(53)69-45(72)10-2/h9-10,13-18,20-24,31,34,37,39,62,66H,1-2,11-12,19,25H2,3-8H3,(H,64,67)(H,68,71)(H,69,72)(H,63,65,70)
InChIKeyILYNMKGLBNVRIQ-UHFFFAOYSA-N
MW1084.10 g/mol
LogP9.29
Rot. Bonds20

About N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 154939867) has the molecular formula C57H53F4N9O9 and a molecular weight of 1084.10 g/mol. Its IUPAC name is N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID154939867
Molecular FormulaC57H53F4N9O9
Molecular Weight1084.10 g/mol
Exact Mass1083.39
IUPAC NameN-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NC)c(C(=O)c3c(F)c(OC)c(C4CC4Nc4cc5cc(NC6COCCC6NC(=O)C=C)ncc5cc4C(=O)c4c(F)c(OC)cc(OC)c4F)c(OC)c3F)cc2cn1
InChIInChI=1S/C57H53F4N9O9/c1-9-44(71)68-34-11-12-79-25-39(34)67-42-17-28-16-36(33(14-30(28)22-64-42)55(74)47-49(58)40(75-5)20-41(76-6)50(47)59)66-37-19-31(37)46-56(77-7)51(60)48(52(61)57(46)78-8)54(73)32-13-29-23-65-43(18-27(29)15-35(32)62-4)70-53-26(3)21-63-24-38(53)69-45(72)10-2/h9-10,13-18,20-24,31,34,37,39,62,66H,1-2,11-12,19,25H2,3-8H3,(H,64,67)(H,68,71)(H,69,72)(H,63,65,70)
InChIKeyILYNMKGLBNVRIQ-UHFFFAOYSA-N
XLogP9.29
TPSA225.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.10
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide with MolForge

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Related Compounds

4-amino-N-(1-((2,4-difluorophenyl)amino)-6-methylisoquinolin-5-yl)-6-fluoroquinazoline-8-carboxamide
CID 163272087
4-amino-N-(1-((2,5-difluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272115
4-amino-N-(1-((2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272139
4-amino-N-(6-methyl-1-((2,4,6-trifluorophenyl)amino)isoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272159
4-amino-N-(1-((2-fluoro-3-(2-morpholinoethoxy)phenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272165
4-amino-N-(1-((4-ethoxy-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272191
4-amino-N-(6-methyl-1-((2,3,5,6-tetrafluorophenyl)amino)isoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272205
4-amino-N-(6-methyl-1-((2-(trifluoromethyl)pyridin-4-yl)amino)isoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272215
4-amino-N-(1-((2,4-difluorophenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272263
4-amino-N-(6-methyl-1-((2,4,5-trifluorophenyl)amino)isoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272290
4-amino-N-(1-((2-fluoro-4-methoxyphenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272297
4-amino-N-(1-((2-fluoro-4-methylphenyl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272328

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide (CID 154939867) is N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NC)c(C(=O)c3c(F)c(OC)c(C4CC4Nc4cc5cc(NC6COCCC6NC(=O)C=C)ncc5cc4C(=O)c4c(F)c(OC)cc(OC)c4F)c(OC)c3F)cc2cn1.
What is the InChIKey of N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is ILYNMKGLBNVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53F4N9O9/c1-9-44(71)68-34-11-12-79-25-39(34)67-42-17-28-16-36(33(14-30(28)22-64-42)55(74)47-49(58)40(75-5)20-41(76-6)50(47)59)66-37-19-31(37)46-56(77-7)51(60)48(52(61)57(46)78-8)54(73)32-13-29-23-65-43(18-27(29)15-35(32)62-4)70-53-26(3)21-63-24-38(53)69-45(72)10-2/h9-10,13-18,20-24,31,34,37,39,62,66H,1-2,11-12,19,25H2,3-8H3,(H,64,67)(H,68,71)(H,69,72)(H,63,65,70).
What are the key properties of N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide?
N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1084.10 g/mol, XLogP of 9.29, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7-(2,6-difluoro-3,5-dimethoxybenzoyl)-6-[[2-[3,5-difluoro-2,6-dimethoxy-4-[6-(methylamino)-3-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]isoquinoline-7-carbonyl]phenyl]cyclopropyl]amino]isoquinolin-3-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 154939867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).