N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide

C62H73F3N12O6 — CID 170954609

IUPACN-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide
SMILESCc1cc(N)nc(-c2c(C3CC3)cc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc3c2OCc2ccc(-c3cn(C(C(C)C)C(C)CCCNC=O)nn3)cc2)c1C(F)(F)F.Cc1cnccc1-c1ccc(C(CO)NC=O)cc1
InChIInChI=1S/C47H57F3N10O4.C15H16N2O2/c1-26(2)43(27(3)6-5-15-52-25-61)60-23-37(57-58-60)31-9-7-29(8-10-31)24-63-44-39(42-40(47(48,49)50)28(4)18-38(51)54-42)35(30-11-12-30)20-36-41(44)55-46(64-34-13-16-62-17-14-34)56-45(36)59-22-32-19-33(59)21-53-32;1-11-8-16-7-6-14(11)12-2-4-13(5-3-12)15(9-18)17-10-19/h7-10,18,20,23,25-27,30,32-34,43,53H,5-6,11-17,19,21-22,24H2,1-4H3,(H2,51,54)(H,52,61);2-8,10,15,18H,9H2,1H3,(H,17,19)
InChIKeyNCGKZEQWCJFYJV-UHFFFAOYSA-N
MW1139.34 g/mol
LogP9.62
Rot. Bonds22

About N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide

N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide (PubChem CID 170954609) has the molecular formula C62H73F3N12O6 and a molecular weight of 1139.34 g/mol. Its IUPAC name is N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide
PubChem CID170954609
Molecular FormulaC62H73F3N12O6
Molecular Weight1139.34 g/mol
Exact Mass1138.57
IUPAC NameN-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide
SMILESCc1cc(N)nc(-c2c(C3CC3)cc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc3c2OCc2ccc(-c3cn(C(C(C)C)C(C)CCCNC=O)nn3)cc2)c1C(F)(F)F.Cc1cnccc1-c1ccc(C(CO)NC=O)cc1
InChIInChI=1S/C47H57F3N10O4.C15H16N2O2/c1-26(2)43(27(3)6-5-15-52-25-61)60-23-37(57-58-60)31-9-7-29(8-10-31)24-63-44-39(42-40(47(48,49)50)28(4)18-38(51)54-42)35(30-11-12-30)20-36-41(44)55-46(64-34-13-16-62-17-14-34)56-45(36)59-22-32-19-33(59)21-53-32;1-11-8-16-7-6-14(11)12-2-4-13(5-3-12)15(9-18)17-10-19/h7-10,18,20,23,25-27,30,32-34,43,53H,5-6,11-17,19,21-22,24H2,1-4H3,(H2,51,54)(H,52,61);2-8,10,15,18H,9H2,1H3,(H,17,19)
InChIKeyNCGKZEQWCJFYJV-UHFFFAOYSA-N
XLogP9.62
TPSA229.68 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.34
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide with MolForge

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Related Compounds

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
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
US20240150366, Example 13
CID 164875478
US20240150366, Example 16
CID 164875480
US20240150366, Example 14
CID 164875484
US20240150366, Example 19
CID 164875486

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?
The IUPAC name of N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide (CID 170954609) is N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide is Cc1cc(N)nc(-c2c(C3CC3)cc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc3c2OCc2ccc(-c3cn(C(C(C)C)C(C)CCCNC=O)nn3)cc2)c1C(F)(F)F.Cc1cnccc1-c1ccc(C(CO)NC=O)cc1.
What is the InChIKey of N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?
The InChIKey is NCGKZEQWCJFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F3N10O4.C15H16N2O2/c1-26(2)43(27(3)6-5-15-52-25-61)60-23-37(57-58-60)31-9-7-29(8-10-31)24-63-44-39(42-40(47(48,49)50)28(4)18-38(51)54-42)35(30-11-12-30)20-36-41(44)55-46(64-34-13-16-62-17-14-34)56-45(36)59-22-32-19-33(59)21-53-32;1-11-8-16-7-6-14(11)12-2-4-13(5-3-12)15(9-18)17-10-19/h7-10,18,20,23,25-27,30,32-34,43,53H,5-6,11-17,19,21-22,24H2,1-4H3,(H2,51,54)(H,52,61);2-8,10,15,18H,9H2,1H3,(H,17,19).
What are the key properties of N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide?
N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide has a molecular weight of 1139.34 g/mol, XLogP of 9.62, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-4,6-dimethylheptyl]formamide;N-[2-hydroxy-1-[4-(3-methyl-4-pyridinyl)phenyl]ethyl]formamide is sourced from PubChem (CID 170954609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).