(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane

C74H103BrF6N16O4S4 — CID 159773934

IUPAC(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane
SMILESCc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.FC1CNC1.S.S.S.S.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CBr.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/2C24H27F2N5O.C13H20FN3O.C10H15BrN2O.C3H6FN.4H2S/c2*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16;1-4-13(9(2)8-12-3)10(14)6-5-7-11;4-3-1-5-2-3;;;;/h2*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);5-6,11-12H,4,7-10H2,1-2H3;5-6,9H,4,7-8H2,1-2H3;3,5H,1-2H2;4*1H2/b;;2*6-5+;;;;;/t2*17-;11-;9-;;;;;/m0011...../s1
InChIKeyNGMFOACKALUBPV-UURJCRTPSA-N
MW1602.91 g/mol
LogP11.43
Rot. Bonds19

About (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane

(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane (PubChem CID 159773934) has the molecular formula C74H103BrF6N16O4S4 and a molecular weight of 1602.91 g/mol. Its IUPAC name is (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane.

Molecular Properties

Compound Name(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane
PubChem CID159773934
Molecular FormulaC74H103BrF6N16O4S4
Molecular Weight1602.91 g/mol
Exact Mass1600.63
IUPAC Name(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane
SMILESCc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.FC1CNC1.S.S.S.S.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CBr.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/2C24H27F2N5O.C13H20FN3O.C10H15BrN2O.C3H6FN.4H2S/c2*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16;1-4-13(9(2)8-12-3)10(14)6-5-7-11;4-3-1-5-2-3;;;;/h2*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);5-6,11-12H,4,7-10H2,1-2H3;5-6,9H,4,7-8H2,1-2H3;3,5H,1-2H2;4*1H2/b;;2*6-5+;;;;;/t2*17-;11-;9-;;;;;/m0011...../s1
InChIKeyNGMFOACKALUBPV-UURJCRTPSA-N
XLogP11.43
TPSA199.63 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.91
LogP ≤ 511.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane?
The IUPAC name of (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane (CID 159773934) is (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane.
What is the SMILES notation for (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane?
The canonical SMILES for (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane is Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.Cc1cccc2cccc(N3CCc4c(N)nc(OC[C@@H]5CC(F)(F)CN5C)nc4C3)c12.FC1CNC1.S.S.S.S.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CBr.[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane?
The InChIKey is NGMFOACKALUBPV-UURJCRTPSA-N. The full InChI is InChI=1S/2C24H27F2N5O.C13H20FN3O.C10H15BrN2O.C3H6FN.4H2S/c2*1-15-5-3-6-16-7-4-8-20(21(15)16)31-10-9-18-19(12-31)28-23(29-22(18)27)32-13-17-11-24(25,26)14-30(17)2;1-4-17(11(2)8-15-3)13(18)6-5-7-16-9-12(14)10-16;1-4-13(9(2)8-12-3)10(14)6-5-7-11;4-3-1-5-2-3;;;;/h2*3-8,17H,9-14H2,1-2H3,(H2,27,28,29);5-6,11-12H,4,7-10H2,1-2H3;5-6,9H,4,7-8H2,1-2H3;3,5H,1-2H2;4*1H2/b;;2*6-5+;;;;;/t2*17-;11-;9-;;;;;/m0011...../s1.
What are the key properties of (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane?
(E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane has a molecular weight of 1602.91 g/mol, XLogP of 11.43, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;bis(2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine);(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide;3-fluoroazetidine;sulfane is sourced from PubChem (CID 159773934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).