N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

C64H76N12O7 — CID 176976677

IUPACN-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC/N=C(/C=C\N)c1ccc(C(CO)NC=O)cc1.Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C
InChIInChI=1S/C50H57N9O5.C14H19N3O2/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32;1-2-16-13(7-8-15)11-3-5-12(6-4-11)14(9-18)17-10-19/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56);3-8,10,14,18H,2,9,15H2,1H3,(H,17,19)/b;8-7-,16-13-
InChIKeyXHHHXLWBDCGNND-ZKXSSGFLSA-N
MW1125.39 g/mol
LogP7.55
Rot. Bonds18

About N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one

N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 176976677) has the molecular formula C64H76N12O7 and a molecular weight of 1125.39 g/mol. Its IUPAC name is N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound NameN-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID176976677
Molecular FormulaC64H76N12O7
Molecular Weight1125.39 g/mol
Exact Mass1124.60
IUPAC NameN-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC/N=C(/C=C\N)c1ccc(C(CO)NC=O)cc1.Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C
InChIInChI=1S/C50H57N9O5.C14H19N3O2/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32;1-2-16-13(7-8-15)11-3-5-12(6-4-11)14(9-18)17-10-19/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56);3-8,10,14,18H,2,9,15H2,1H3,(H,17,19)/b;8-7-,16-13-
InChIKeyXHHHXLWBDCGNND-ZKXSSGFLSA-N
XLogP7.55
TPSA243.49 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.39
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(1H-pyrazol-4-yl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048246
Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604330
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one (CID 176976677) is N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is CC/N=C(/C=C\N)c1ccc(C(CO)NC=O)cc1.Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)CCc1c-2cnn1C(C(=O)N1CCC(O)C1)C(C)C.
What is the InChIKey of N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is XHHHXLWBDCGNND-ZKXSSGFLSA-N. The full InChI is InChI=1S/C50H57N9O5.C14H19N3O2/c1-27(2)46(49(61)57-15-12-34(60)25-57)59-42-11-8-31-18-29(5-9-36(31)39(42)23-53-59)26-63-47-44(43-28(3)4-10-41-40(43)22-52-56-41)37(30-6-7-30)20-38-45(47)54-50(64-35-13-16-62-17-14-35)55-48(38)58-24-32-19-33(58)21-51-32;1-2-16-13(7-8-15)11-3-5-12(6-4-11)14(9-18)17-10-19/h4-5,9-10,18,20,22-23,27,30,32-35,46,51,60H,6-8,11-17,19,21,24-26H2,1-3H3,(H,52,56);3-8,10,14,18H,2,9,15H2,1H3,(H,17,19)/b;8-7-,16-13-.
What are the key properties of N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one?
N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 1125.39 g/mol, XLogP of 7.55, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[C-[(Z)-2-aminoethenyl]-N-ethylcarbonimidoyl]phenyl]-2-hydroxyethyl]formamide;2-[7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4,5-dihydrobenzo[e]indazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 176976677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).