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

C61H65Cl2FN12O5S — CID 170955620

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

2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide (PubChem CID 170955620) has the molecular formula C61H65Cl2FN12O5S and a molecular weight of 1168.24 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide
• PubChem CID: 170955620
• Molecular Formula: C61H65Cl2FN12O5S
• Molecular Weight: 1168.24 g/mol
• Exact Mass: 1166.43
• IUPAC Name: 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide
• SMILES: CC(NC=O)c1ccc(-c2cnccc2Cl)cc1.CCC1CN(c2nc(OC3CCOCC3)nc3c(OCc4ccc(-c5cn(C(C(=O)N6CCCC6C)C(C)C)nn5)cc4)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CCN1
• InChI: InChI=1S/C47H52ClFN10O4S.C14H13ClN2O/c1-5-30-23-57(18-16-52-30)45-33-21-35(48)39(32-12-13-36(49)43-38(32)34(22-50)44(51)64-43)42(40(33)53-47(54-45)63-31-14-19-61-20-15-31)62-25-28-8-10-29(11-9-28)37-24-59(56-55-37)41(26(2)3)46(60)58-17-6-7-27(58)4;1-10(17-9-18)11-2-4-12(5-3-11)13-8-16-7-6-14(13)15/h8-13,21,24,26-27,30-31,41,52H,5-7,14-20,23,25,51H2,1-4H3;2-10H,1H3,(H,17,18)
• InChIKey: NRRHTDXAHIKDJI-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 211.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.24
LogP ≤ 5	11.76
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-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide?

The IUPAC name of 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide (CID 170955620) is 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide.

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

The canonical SMILES for 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide is CC(NC=O)c1ccc(-c2cnccc2Cl)cc1.CCC1CN(c2nc(OC3CCOCC3)nc3c(OCc4ccc(-c5cn(C(C(=O)N6CCCC6C)C(C)C)nn5)cc4)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CCN1.

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

The InChIKey is NRRHTDXAHIKDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClFN10O4S.C14H13ClN2O/c1-5-30-23-57(18-16-52-30)45-33-21-35(48)39(32-12-13-36(49)43-38(32)34(22-50)44(51)64-43)42(40(33)53-47(54-45)63-31-14-19-61-20-15-31)62-25-28-8-10-29(11-9-28)37-24-59(56-55-37)41(26(2)3)46(60)58-17-6-7-27(58)4;1-10(17-9-18)11-2-4-12(5-3-11)13-8-16-7-6-14(13)15/h8-13,21,24,26-27,30-31,41,52H,5-7,14-20,23,25,51H2,1-4H3;2-10H,1H3,(H,17,18).

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

2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide has a molecular weight of 1168.24 g/mol, XLogP of 11.76, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-(3-ethylpiperazin-1-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(4-chloro-3-pyridinyl)phenyl]ethyl]formamide is sourced from PubChem (CID 170955620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).