[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium

C58H61ClF4N13O6+ — CID 170955202

IUPAC[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium
SMILESCc1c(F)cc(N)c(C=[NH2+])c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/p+1/t36-,37-,46-,47-,52-/m0/s1
InChIKeyATECMIMHEOQUEI-LWMJYFBWSA-O
MW1147.66 g/mol
LogP6.62
Rot. Bonds17

About [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium

[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium (PubChem CID 170955202) has the molecular formula C58H61ClF4N13O6+ and a molecular weight of 1147.66 g/mol. Its IUPAC name is [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium.

Molecular Properties

Compound Name[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium
PubChem CID170955202
Molecular FormulaC58H61ClF4N13O6+
Molecular Weight1147.66 g/mol
Exact Mass1146.45
IUPAC Name[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium
SMILESCc1c(F)cc(N)c(C=[NH2+])c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/p+1/t36-,37-,46-,47-,52-/m0/s1
InChIKeyATECMIMHEOQUEI-LWMJYFBWSA-O
XLogP6.62
TPSA246.48 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.66
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium?
The IUPAC name of [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium (CID 170955202) is [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium.
What is the SMILES notation for [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium?
The canonical SMILES for [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium is Cc1c(F)cc(N)c(C=[NH2+])c1-c1c(C(F)(F)F)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)c3ccc(-c4ncncc4Cl)cc3)C(C)C)nn2)cc1.
What is the InChIKey of [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium?
The InChIKey is ATECMIMHEOQUEI-LWMJYFBWSA-O. The full InChI is InChI=1S/C58H60ClF4N13O6/c1-30(2)52(56(79)74-16-4-5-47(74)55(78)69-46(27-77)34-10-12-35(13-11-34)50-42(59)24-66-29-68-50)76-26-45(72-73-76)33-8-6-32(7-9-33)28-81-53-49(48-31(3)43(60)21-44(65)40(48)22-64)41(58(61,62)63)20-39-51(53)70-57(82-38-14-17-80-18-15-38)71-54(39)75-25-36-19-37(75)23-67-36/h6-13,20-22,24,26,29-30,36-38,46-47,52,64,67,77H,4-5,14-19,23,25,27-28,65H2,1-3H3,(H,69,78)/p+1/t36-,37-,46-,47-,52-/m0/s1.
What are the key properties of [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium?
[6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium has a molecular weight of 1147.66 g/mol, XLogP of 6.62, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-[8-[[4-[1-[(2S)-1-[(2S)-2-[[(1R)-1-[4-(5-chloropyrimidin-4-yl)phenyl]-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-4-fluoro-3-methylphenyl]methylideneazanium is sourced from PubChem (CID 170955202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).