2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide

C62H63ClF4N12O5S — CID 170955137

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide (PubChem CID 170955137) has the molecular formula C62H63ClF4N12O5S and a molecular weight of 1199.78 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide
• PubChem CID: 170955137
• Molecular Formula: C62H63ClF4N12O5S
• Molecular Weight: 1199.78 g/mol
• Exact Mass: 1198.44
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide
• SMILES: CC(C)C(C(=O)N1CCCC1C)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1.CC(NC=O)c1ccc(-c2ncccc2Cl)cc1
• InChI: InChI=1S/C48H50F4N10O4S.C14H13ClN2O/c1-25(2)41(46(63)61-16-4-5-26(61)3)62-23-37(58-59-62)28-8-6-27(7-9-28)24-65-42-39(32-12-13-36(49)43-38(32)34(20-53)44(54)67-43)35(48(50,51)52)19-33-40(42)56-47(66-31-14-17-64-18-15-31)57-45(33)60-21-29-10-11-30(22-60)55-29;1-10(17-9-18)11-4-6-12(7-5-11)14-13(15)3-2-8-16-14/h6-9,12-13,19,23,25-26,29-31,41,55H,4-5,10-11,14-18,21-22,24,54H2,1-3H3;2-10H,1H3,(H,17,18)
• InChIKey: AIJQOWZIDYVMCD-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 211.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.78
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide (CID 170955137) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide is CC(C)C(C(=O)N1CCCC1C)n1cc(-c2ccc(COc3c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CCOCC5)nc34)cc2)nn1.CC(NC=O)c1ccc(-c2ncccc2Cl)cc1.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide?

The InChIKey is AIJQOWZIDYVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F4N10O4S.C14H13ClN2O/c1-25(2)41(46(63)61-16-4-5-26(61)3)62-23-37(58-59-62)28-8-6-27(7-9-28)24-65-42-39(32-12-13-36(49)43-38(32)34(20-53)44(54)67-43)35(48(50,51)52)19-33-40(42)56-47(66-31-14-17-64-18-15-31)57-45(33)60-21-29-10-11-30(22-60)55-29;1-10(17-9-18)11-4-6-12(7-5-11)14-13(15)3-2-8-16-14/h6-9,12-13,19,23,25-26,29-31,41,55H,4-5,10-11,14-18,21-22,24,54H2,1-3H3;2-10H,1H3,(H,17,18).

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide has a molecular weight of 1199.78 g/mol, XLogP of 11.88, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide is sourced from PubChem (CID 170955137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).