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

C60H62ClF2N11O6S — CID 170955181

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (PubChem CID 170955181) has the molecular formula C60H62ClF2N11O6S and a molecular weight of 1138.74 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• PubChem CID: 170955181
• Molecular Formula: C60H62ClF2N11O6S
• Molecular Weight: 1138.74 g/mol
• Exact Mass: 1137.43
• IUPAC Name: 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• SMILES: CO[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4scc(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1.O=CNC(CO)c1ccc(-c2ccncc2F)cc1
• InChI: InChI=1S/C46H49ClFN9O4S.C14H13FN2O2/c1-25(2)41(45(58)56-16-6-7-26(56)3)57-21-37(53-54-57)29-10-8-28(9-11-29)23-60-42-39(33-14-15-36(48)43-38(33)30(18-49)24-62-43)35(47)17-34-40(42)51-46(61-22-27(4)59-5)52-44(34)55-19-31-12-13-32(20-55)50-31;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-11,14-15,17,21,24-27,31-32,41,50H,6-7,12-13,16,19-20,22-23H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t26?,27-,31?,32?,41?;/m0./s1
• InChIKey: AONOXCARYTWELS-JSCUQXBJSA-N
• XLogP: 10.24
• TPSA: 205.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.74
LogP ≤ 5	10.24
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 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The IUPAC name of 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (CID 170955181) is 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

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

The canonical SMILES for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is CO[C@@H](C)COc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3ccc(F)c4scc(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1.O=CNC(CO)c1ccc(-c2ccncc2F)cc1.

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

The InChIKey is AONOXCARYTWELS-JSCUQXBJSA-N. The full InChI is InChI=1S/C46H49ClFN9O4S.C14H13FN2O2/c1-25(2)41(45(58)56-16-6-7-26(56)3)57-21-37(53-54-57)29-10-8-28(9-11-29)23-60-42-39(33-14-15-36(48)43-38(33)30(18-49)24-62-43)35(47)17-34-40(42)51-46(61-22-27(4)59-5)52-44(34)55-19-31-12-13-32(20-55)50-31;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-11,14-15,17,21,24-27,31-32,41,50H,6-7,12-13,16,19-20,22-23H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t26?,27-,31?,32?,41?;/m0./s1.

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

4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide has a molecular weight of 1138.74 g/mol, XLogP of 10.24, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-fluoro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is sourced from PubChem (CID 170955181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).