4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C93H77F6N17O5 — CID 123346866

IUPAC4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cc4cc(C#Cc5cc(C(=O)Nc6ccc(CN7CCN(C)CC7)c(C(F)(F)F)c6)ccc5C)c5cnc(N)nc5c4)c(C#Cc4cccc5nc(-c6ncnc7cc(C#Cc8cc(NC(=O)Nc9ccc(CN%10CCN(C)CC%10)c(C(F)(F)F)c9)ccc8C)ccc67)ncc45)c3)cc2)ccn1
InChIInChI=1S/C93H77F6N17O5/c1-56-9-13-66(88(118)108-72-24-21-68(79(48-72)92(94,95)96)53-115-37-33-113(4)34-38-115)45-61(56)16-19-65-42-59(44-83-78(65)52-104-90(100)112-83)41-63-18-20-67(87(117)107-70-26-28-74(29-27-70)121-75-31-32-102-84(50-75)89(119)101-3)46-64(63)17-15-60-7-6-8-81-77(60)51-103-86(111-81)85-76-30-12-58(43-82(76)105-55-106-85)11-14-62-47-71(23-10-57(62)2)109-91(120)110-73-25-22-69(80(49-73)93(97,98)99)54-116-39-35-114(5)36-40-116/h6-10,12-13,18,20-32,42-52,55H,33-41,53-54H2,1-5H3,(H,101,119)(H,107,117)(H,108,118)(H2,100,104,112)(H2,109,110,120)
InChIKeyZZOOILSPXTYPSU-UHFFFAOYSA-N
MW1626.74 g/mol
LogP15.40
Rot. Bonds16

About 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 123346866) has the molecular formula C93H77F6N17O5 and a molecular weight of 1626.74 g/mol. Its IUPAC name is 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID123346866
Molecular FormulaC93H77F6N17O5
Molecular Weight1626.74 g/mol
Exact Mass1625.62
IUPAC Name4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cc4cc(C#Cc5cc(C(=O)Nc6ccc(CN7CCN(C)CC7)c(C(F)(F)F)c6)ccc5C)c5cnc(N)nc5c4)c(C#Cc4cccc5nc(-c6ncnc7cc(C#Cc8cc(NC(=O)Nc9ccc(CN%10CCN(C)CC%10)c(C(F)(F)F)c9)ccc8C)ccc67)ncc45)c3)cc2)ccn1
InChIInChI=1S/C93H77F6N17O5/c1-56-9-13-66(88(118)108-72-24-21-68(79(48-72)92(94,95)96)53-115-37-33-113(4)34-38-115)45-61(56)16-19-65-42-59(44-83-78(65)52-104-90(100)112-83)41-63-18-20-67(87(117)107-70-26-28-74(29-27-70)121-75-31-32-102-84(50-75)89(119)101-3)46-64(63)17-15-60-7-6-8-81-77(60)51-103-86(111-81)85-76-30-12-58(43-82(76)105-55-106-85)11-14-62-47-71(23-10-57(62)2)109-91(120)110-73-25-22-69(80(49-73)93(97,98)99)54-116-39-35-114(5)36-40-116/h6-10,12-13,18,20-32,42-52,55H,33-41,53-54H2,1-5H3,(H,101,119)(H,107,117)(H,108,118)(H2,100,104,112)(H2,109,110,120)
InChIKeyZZOOILSPXTYPSU-UHFFFAOYSA-N
XLogP15.40
TPSA266.87 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001626.74
LogP ≤ 515.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

Kinase inhibitor, 5
CID 71463554
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
N-methyl-4-[2-[4-(trifluoromethyl)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 44602985
N-methyl-4-[2-[3-(trifluoromethyl)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 57397846
N-methyl-4-[2-(4-pyridin-3-ylanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
CID 57394104
4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 164612682
IRE1|A kinase-IN-10
CID 102224986
[4-[[2-fluoro-4-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenoxy]methyl]phenyl]-[4-(methylamino)-2-quinolin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 177895754
tert-butyl 4-[3-[4-[difluoro-[4-(2-quinolin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)phenyl]methoxy]phenyl]prop-2-ynyl]piperazine-1-carboxylate
CID 177895786
[4-[[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]methyl]phenyl]-[4-(methylamino)-2-quinolin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 177895796
4-[4-[[4-(2,4-difluoropyrimidin-5-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58264095
N-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 58396216

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 123346866) is 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cc4cc(C#Cc5cc(C(=O)Nc6ccc(CN7CCN(C)CC7)c(C(F)(F)F)c6)ccc5C)c5cnc(N)nc5c4)c(C#Cc4cccc5nc(-c6ncnc7cc(C#Cc8cc(NC(=O)Nc9ccc(CN%10CCN(C)CC%10)c(C(F)(F)F)c9)ccc8C)ccc67)ncc45)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZZOOILSPXTYPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H77F6N17O5/c1-56-9-13-66(88(118)108-72-24-21-68(79(48-72)92(94,95)96)53-115-37-33-113(4)34-38-115)45-61(56)16-19-65-42-59(44-83-78(65)52-104-90(100)112-83)41-63-18-20-67(87(117)107-70-26-28-74(29-27-70)121-75-31-32-102-84(50-75)89(119)101-3)46-64(63)17-15-60-7-6-8-81-77(60)51-103-86(111-81)85-76-30-12-58(43-82(76)105-55-106-85)11-14-62-47-71(23-10-57(62)2)109-91(120)110-73-25-22-69(80(49-73)93(97,98)99)54-116-39-35-114(5)36-40-116/h6-10,12-13,18,20-32,42-52,55H,33-41,53-54H2,1-5H3,(H,101,119)(H,107,117)(H,108,118)(H2,100,104,112)(H2,109,110,120).
What are the key properties of 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 1626.74 g/mol, XLogP of 15.40, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[[2-amino-5-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]quinazolin-7-yl]methyl]-3-[2-[2-[7-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]quinazolin-4-yl]quinazolin-5-yl]ethynyl]benzoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123346866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).