4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

C59H60Cl2FN11O6S — CID 170954675

About 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (PubChem CID 170954675) has the molecular formula C59H60Cl2FN11O6S and a molecular weight of 1141.17 g/mol. Its IUPAC name is 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• PubChem CID: 170954675
• Molecular Formula: C59H60Cl2FN11O6S
• Molecular Weight: 1141.17 g/mol
• Exact Mass: 1139.38
• IUPAC Name: 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3)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(-c2ccncc2Cl)cc1
• InChI: InChI=1S/C45H47ClFN9O4S.C14H13ClN2O2/c1-24(2)40(44(57)54-14-6-7-25(54)3)56-20-36(52-53-56)28-10-8-27(9-11-28)22-59-41-38(32-12-13-35(47)42-37(32)29(17-48)23-61-42)34(46)16-33-39(41)50-45(60-21-26(4)58-5)51-43(33)55-19-30-15-31(55)18-49-30;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-13,16,20,23-26,30-31,40,49H,6-7,14-15,18-19,21-22H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t25?,26-,30?,31?,40?;/m0./s1
• InChIKey: NAYCIVRNPLVNGY-BMYJUIMRSA-N
• XLogP: 10.37
• TPSA: 205.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.17
LogP ≤ 5	10.37
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-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The IUPAC name of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (CID 170954675) is 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

What is the SMILES notation for 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The canonical SMILES for 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is CO[C@@H](C)COc1nc(N2CC3CC2CN3)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(-c2ccncc2Cl)cc1.

What is the InChIKey of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The InChIKey is NAYCIVRNPLVNGY-BMYJUIMRSA-N. The full InChI is InChI=1S/C45H47ClFN9O4S.C14H13ClN2O2/c1-24(2)40(44(57)54-14-6-7-25(54)3)56-20-36(52-53-56)28-10-8-27(9-11-28)22-59-41-38(32-12-13-35(47)42-37(32)29(17-48)23-61-42)34(46)16-33-39(41)50-45(60-21-26(4)58-5)51-43(33)55-19-30-15-31(55)18-49-30;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-13,16,20,23-26,30-31,40,49H,6-7,14-15,18-19,21-22H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t25?,26-,30?,31?,40?;/m0./s1.

What are the key properties of 4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide has a molecular weight of 1141.17 g/mol, XLogP of 10.37, 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-(2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is sourced from PubChem (CID 170954675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).