(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C48H45ClFN11O4 — CID 134366255

IUPAC(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3-c3ccc(Nc4nc5cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc5n5cncc45)c(C)c3)ncc2Cl)c1
InChIInChI=1S/C48H45ClFN11O4/c1-6-43(62)53-33-10-7-9-31(22-33)45-35(49)26-52-48(57-45)56-38-15-13-32(47(64)60-17-19-65-20-18-60)23-34(38)30-12-14-37(29(2)21-30)54-46-42-27-51-28-61(42)41-25-40(36(50)24-39(41)55-46)59(5)44(63)11-8-16-58(3)4/h6-15,21-28H,1,16-20H2,2-5H3,(H,53,62)(H,54,55)(H,52,56,57)/b11-8+
InChIKeyVAKIGUGVFGODCA-DHZHZOJOSA-N
MW894.41 g/mol
LogP8.27
Rot. Bonds13

About (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 134366255) has the molecular formula C48H45ClFN11O4 and a molecular weight of 894.41 g/mol. Its IUPAC name is (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID134366255
Molecular FormulaC48H45ClFN11O4
Molecular Weight894.41 g/mol
Exact Mass893.33
IUPAC Name(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3-c3ccc(Nc4nc5cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc5n5cncc45)c(C)c3)ncc2Cl)c1
InChIInChI=1S/C48H45ClFN11O4/c1-6-43(62)53-33-10-7-9-31(22-33)45-35(49)26-52-48(57-45)56-38-15-13-32(47(64)60-17-19-65-20-18-60)23-34(38)30-12-14-37(29(2)21-30)54-46-42-27-51-28-61(42)41-25-40(36(50)24-39(41)55-46)59(5)44(63)11-8-16-58(3)4/h6-15,21-28H,1,16-20H2,2-5H3,(H,53,62)(H,54,55)(H,52,56,57)/b11-8+
InChIKeyVAKIGUGVFGODCA-DHZHZOJOSA-N
XLogP8.27
TPSA162.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.41
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide with MolForge

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Related Compounds

[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 145960355
N-(2,6-difluorophenyl)-3-(3-(2-(4-(2-(piperidin-1-yl)ethyl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571811
N-(2,6-difluorophenyl)-3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide;hydrochloride
CID 56673668
N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 57401624
2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide
CID 134132426
US8653087, III-192
CID 46181819
US8653087, III-528
CID 68036357
3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118453965
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118454056
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463485
3-(4-fluorophenyl)-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 123799883
N-(4-methyl-3-(1-(6-morpholinopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 15949888

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 134366255) is (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3-c3ccc(Nc4nc5cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc5n5cncc45)c(C)c3)ncc2Cl)c1.
What is the InChIKey of (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is VAKIGUGVFGODCA-DHZHZOJOSA-N. The full InChI is InChI=1S/C48H45ClFN11O4/c1-6-43(62)53-33-10-7-9-31(22-33)45-35(49)26-52-48(57-45)56-38-15-13-32(47(64)60-17-19-65-20-18-60)23-34(38)30-12-14-37(29(2)21-30)54-46-42-27-51-28-61(42)41-25-40(36(50)24-39(41)55-46)59(5)44(63)11-8-16-58(3)4/h6-15,21-28H,1,16-20H2,2-5H3,(H,53,62)(H,54,55)(H,52,56,57)/b11-8+.
What are the key properties of (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 894.41 g/mol, XLogP of 8.27, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-[2-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-5-(morpholine-4-carbonyl)phenyl]-2-methylanilino]-7-fluoroimidazo[1,5-a]quinoxalin-8-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 134366255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).