(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

C26H36BrFN8O — CID 172596514

IUPAC(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
SMILESC/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(NCC)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C26H36BrFN8O/c1-8-16-18-22(15(5)19(27)23(16)32-14(3)4)33-26(30-9-2)34-24(18)36-12-10-11-31-17(13-36)20(28)21(29)25(37)35(6)7/h8,14H,9-13,29H2,1-7H3,(H,30,33,34)/b16-8-,21-20+,32-23-
InChIKeyAXFCFNPZOSTMLR-OJQHTNTQSA-N
MW575.53 g/mol
LogP4.18
Rot. Bonds6

About (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide

(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (PubChem CID 172596514) has the molecular formula C26H36BrFN8O and a molecular weight of 575.53 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
PubChem CID172596514
Molecular FormulaC26H36BrFN8O
Molecular Weight575.53 g/mol
Exact Mass574.22
IUPAC Name(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
SMILESC/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(NCC)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C26H36BrFN8O/c1-8-16-18-22(15(5)19(27)23(16)32-14(3)4)33-26(30-9-2)34-24(18)36-12-10-11-31-17(13-36)20(28)21(29)25(37)35(6)7/h8,14H,9-13,29H2,1-7H3,(H,30,33,34)/b16-8-,21-20+,32-23-
InChIKeyAXFCFNPZOSTMLR-OJQHTNTQSA-N
XLogP4.18
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

(Z)-2-amino-3-[1-(6-bromo-3-chloro-5-fluoro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596006
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-6-(4,4-difluoropentan-2-ylimino)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596187
(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596316
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596581
6-Bromo-2-(cyclohexylamino)-8-ethyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 16123580
6-bromo-8-cyclohexyl-2-(ethylamino)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 57930760
1-Ethyl-3-[4-[(7-oxo-8-propan-2-yl-4-propylpyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea
CID 123452538
4,8-Diethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 123886165
2-(ethylamino)-5-hexyl-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 141182799
5-Bromo-2-(ethylamino)-4-methyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 141182807
5-ethyl-2-(ethylamino)-4-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 141182814
1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 143612044

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide (CID 172596514) is (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is C/C=C1C(=N\C(C)C)\C(Br)=C(C)c2nc(NCC)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1.
What is the InChIKey of (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?
The InChIKey is AXFCFNPZOSTMLR-OJQHTNTQSA-N. The full InChI is InChI=1S/C26H36BrFN8O/c1-8-16-18-22(15(5)19(27)23(16)32-14(3)4)33-26(30-9-2)34-24(18)36-12-10-11-31-17(13-36)20(28)21(29)25(37)35(6)7/h8,14H,9-13,29H2,1-7H3,(H,30,33,34)/b16-8-,21-20+,32-23-.
What are the key properties of (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide?
(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide has a molecular weight of 575.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 172596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).