N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C31H32FN7O3S — CID 25234137

IUPACN-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)nc(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C31H32FN7O3S/c1-37-12-13-38(2)30(41)27(37)18-8-10-21(11-9-18)33-28-31(42)39(3)17-22(34-28)20-15-25(32)35-26(16-20)36-29(40)24-14-19-6-4-5-7-23(19)43-24/h8-11,14-17,27H,4-7,12-13H2,1-3H3,(H,33,34)(H,35,36,40)
InChIKeyWQSSIMBESOXRPF-UHFFFAOYSA-N
MW601.71 g/mol
LogP4.36
Rot. Bonds6

About N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25234137) has the molecular formula C31H32FN7O3S and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25234137
Molecular FormulaC31H32FN7O3S
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC NameN-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)nc(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C31H32FN7O3S/c1-37-12-13-38(2)30(41)27(37)18-8-10-21(11-9-18)33-28-31(42)39(3)17-22(34-28)20-15-25(32)35-26(16-20)36-29(40)24-14-19-6-4-5-7-23(19)43-24/h8-11,14-17,27H,4-7,12-13H2,1-3H3,(H,33,34)(H,35,36,40)
InChIKeyWQSSIMBESOXRPF-UHFFFAOYSA-N
XLogP4.36
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25234137) is N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN1CCN(C)C(c2ccc(Nc3nc(-c4cc(F)nc(NC(=O)c5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WQSSIMBESOXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3S/c1-37-12-13-38(2)30(41)27(37)18-8-10-21(11-9-18)33-28-31(42)39(3)17-22(34-28)20-15-25(32)35-26(16-20)36-29(40)24-14-19-6-4-5-7-23(19)43-24/h8-11,14-17,27H,4-7,12-13H2,1-3H3,(H,33,34)(H,35,36,40).
What are the key properties of N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-6-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25234137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).