2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

C58H61ClFN13O6S — CID 170955648

About 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide

2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (PubChem CID 170955648) has the molecular formula C58H61ClFN13O6S and a molecular weight of 1122.73 g/mol. Its IUPAC name is 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide.

Molecular Properties

• Compound Name: 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
• PubChem CID: 170955648
• Molecular Formula: C58H61ClFN13O6S
• Molecular Weight: 1122.73 g/mol
• Exact Mass: 1121.43
• IUPAC Name: 2-amino-4-[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]pyrido[4,3-d]pyrimidin-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)c2cnc(-c3ccc(F)c4sc(N)c(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/C44H48FN11O4S.C14H13ClN2O2/c1-23(2)38(43(57)54-14-6-7-24(54)3)56-20-34(52-53-56)27-10-8-26(9-11-27)22-59-39-36(30-12-13-33(45)40-35(30)31(16-46)41(47)61-40)49-18-32-37(39)50-44(60-21-25(4)58-5)51-42(32)55-19-28-15-29(55)17-48-28;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-13,18,20,23-25,28-29,38,48H,6-7,14-15,17,19,21-22,47H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t24?,25-,28?,29?,38?;/m0./s1
• InChIKey: FIRUYSXRIKROOV-ORCWVNKUSA-N
• XLogP: 8.69
• TPSA: 244.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.73
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The IUPAC name of 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide (CID 170955648) is 2-amino-4-[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]pyrido[4,3-d]pyrimidin-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 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The canonical SMILES for 2-amino-4-[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]pyrido[4,3-d]pyrimidin-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)c2cnc(-c3ccc(F)c4sc(N)c(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 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

The InChIKey is FIRUYSXRIKROOV-ORCWVNKUSA-N. The full InChI is InChI=1S/C44H48FN11O4S.C14H13ClN2O2/c1-23(2)38(43(57)54-14-6-7-24(54)3)56-20-34(52-53-56)27-10-8-26(9-11-27)22-59-39-36(30-12-13-33(45)40-35(30)31(16-46)41(47)61-40)49-18-32-37(39)50-44(60-21-25(4)58-5)51-42(32)55-19-28-15-29(55)17-48-28;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19/h8-13,18,20,23-25,28-29,38,48H,6-7,14-15,17,19,21-22,47H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19)/t24?,25-,28?,29?,38?;/m0./s1.

What are the key properties of 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide?

2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide has a molecular weight of 1122.73 g/mol, XLogP of 8.69, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[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]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide is sourced from PubChem (CID 170955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).