N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide

C45H54FN9O2 — CID 167218472

IUPACN-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide
SMILESCC(C)=C(C)/N=C(\C)N(C)Cc1ccc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(NC4CCOCC4)nc23)cc1
InChIInChI=1S/C45H54FN9O2/c1-25(2)27(4)49-28(5)54(6)22-29-7-9-30(10-8-29)24-57-43-41(40-26(3)38(46)19-39-37(40)21-48-53-39)35(31-11-12-31)18-36-42(43)51-45(50-32-13-15-56-16-14-32)52-44(36)55-23-33-17-34(55)20-47-33/h7-10,18-19,21,31-34,47H,11-17,20,22-24H2,1-6H3,(H,48,53)(H,50,51,52)/b49-28+/t33-,34-/m0/s1
InChIKeyIGBBYGHDMRASOZ-VJKVMFKKSA-N
MW771.99 g/mol
LogP8.38
Rot. Bonds11

About N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide

N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide (PubChem CID 167218472) has the molecular formula C45H54FN9O2 and a molecular weight of 771.99 g/mol. Its IUPAC name is N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide
PubChem CID167218472
Molecular FormulaC45H54FN9O2
Molecular Weight771.99 g/mol
Exact Mass771.44
IUPAC NameN-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide
SMILESCC(C)=C(C)/N=C(\C)N(C)Cc1ccc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(NC4CCOCC4)nc23)cc1
InChIInChI=1S/C45H54FN9O2/c1-25(2)27(4)49-28(5)54(6)22-29-7-9-30(10-8-29)24-57-43-41(40-26(3)38(46)19-39-37(40)21-48-53-39)35(31-11-12-31)18-36-42(43)51-45(50-32-13-15-56-16-14-32)52-44(36)55-23-33-17-34(55)20-47-33/h7-10,18-19,21,31-34,47H,11-17,20,22-24H2,1-6H3,(H,48,53)(H,50,51,52)/b49-28+/t33-,34-/m0/s1
InChIKeyIGBBYGHDMRASOZ-VJKVMFKKSA-N
XLogP8.38
TPSA115.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide?
The IUPAC name of N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide (CID 167218472) is N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide.
What is the SMILES notation for N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide?
The canonical SMILES for N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide is CC(C)=C(C)/N=C(\C)N(C)Cc1ccc(COc2c(-c3c(C)c(F)cc4[nH]ncc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5)nc(NC4CCOCC4)nc23)cc1.
What is the InChIKey of N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide?
The InChIKey is IGBBYGHDMRASOZ-VJKVMFKKSA-N. The full InChI is InChI=1S/C45H54FN9O2/c1-25(2)27(4)49-28(5)54(6)22-29-7-9-30(10-8-29)24-57-43-41(40-26(3)38(46)19-39-37(40)21-48-53-39)35(31-11-12-31)18-36-42(43)51-45(50-32-13-15-56-16-14-32)52-44(36)55-23-33-17-34(55)20-47-33/h7-10,18-19,21,31-34,47H,11-17,20,22-24H2,1-6H3,(H,48,53)(H,50,51,52)/b49-28+/t33-,34-/m0/s1.
What are the key properties of N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide?
N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide has a molecular weight of 771.99 g/mol, XLogP of 8.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[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-ylamino)quinazolin-8-yl]oxymethyl]phenyl]methyl]-N-methyl-N'-(3-methylbut-2-en-2-yl)ethanimidamide is sourced from PubChem (CID 167218472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).