2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide

C38H50N10O5S — CID 130307276

IUPAC2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide
SMILESCN(C)C1CCN(C(=O)c2ccc(NCC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIInChI=1S/C38H50N10O5S/c1-43(2)33-12-14-46(15-13-33)38(50)30-6-8-31(9-7-30)39-25-35(49)40-32-10-4-29(5-11-32)36-41-37(45-20-22-53-23-21-45)34-24-28(27-48(34)42-36)26-44-16-18-47(19-17-44)54(3,51)52/h4-11,24,27,33,39H,12-23,25-26H2,1-3H3,(H,40,49)
InChIKeyKJUFXGKCQCPJHN-UHFFFAOYSA-N
MW758.95 g/mol
LogP2.53
Rot. Bonds11

About 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide

2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide (PubChem CID 130307276) has the molecular formula C38H50N10O5S and a molecular weight of 758.95 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide
PubChem CID130307276
Molecular FormulaC38H50N10O5S
Molecular Weight758.95 g/mol
Exact Mass758.37
IUPAC Name2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide
SMILESCN(C)C1CCN(C(=O)c2ccc(NCC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIInChI=1S/C38H50N10O5S/c1-43(2)33-12-14-46(15-13-33)38(50)30-6-8-31(9-7-30)39-25-35(49)40-32-10-4-29(5-11-32)36-41-37(45-20-22-53-23-21-45)34-24-28(27-48(34)42-36)26-44-16-18-47(19-17-44)54(3,51)52/h4-11,24,27,33,39H,12-23,25-26H2,1-3H3,(H,40,49)
InChIKeyKJUFXGKCQCPJHN-UHFFFAOYSA-N
XLogP2.53
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide?
The IUPAC name of 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide (CID 130307276) is 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide?
The canonical SMILES for 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide is CN(C)C1CCN(C(=O)c2ccc(NCC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide?
The InChIKey is KJUFXGKCQCPJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N10O5S/c1-43(2)33-12-14-46(15-13-33)38(50)30-6-8-31(9-7-30)39-25-35(49)40-32-10-4-29(5-11-32)36-41-37(45-20-22-53-23-21-45)34-24-28(27-48(34)42-36)26-44-16-18-47(19-17-44)54(3,51)52/h4-11,24,27,33,39H,12-23,25-26H2,1-3H3,(H,40,49).
What are the key properties of 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide?
2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide has a molecular weight of 758.95 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)piperidine-1-carbonyl]anilino]-N-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 130307276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).