N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C31H33FN6O2S — CID 44511494

IUPACN-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCC(C)N(C)Cc1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)C4CCC5C4)n3)cn(C)c2=O)cc1
InChIInChI=1S/C31H33FN6O2S/c1-17(2)37(3)15-18-5-9-21(10-6-18)33-29-31(40)38(4)16-25(35-29)24-12-11-23(32)28(34-24)36-30(39)26-14-22-19-7-8-20(13-19)27(22)41-26/h5-6,9-12,14,16-17,19-20H,7-8,13,15H2,1-4H3,(H,33,35)(H,34,36,39)
InChIKeyOJZODPDYWQMKFK-UHFFFAOYSA-N
MW572.71 g/mol
LogP6.24
Rot. Bonds8

About N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44511494) has the molecular formula C31H33FN6O2S and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
PubChem CID44511494
Molecular FormulaC31H33FN6O2S
Molecular Weight572.71 g/mol
Exact Mass572.24
IUPAC NameN-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
SMILESCC(C)N(C)Cc1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)C4CCC5C4)n3)cn(C)c2=O)cc1
InChIInChI=1S/C31H33FN6O2S/c1-17(2)37(3)15-18-5-9-21(10-6-18)33-29-31(40)38(4)16-25(35-29)24-12-11-23(32)28(34-24)36-30(39)26-14-22-19-7-8-20(13-19)27(22)41-26/h5-6,9-12,14,16-17,19-20H,7-8,13,15H2,1-4H3,(H,33,35)(H,34,36,39)
InChIKeyOJZODPDYWQMKFK-UHFFFAOYSA-N
XLogP6.24
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
N-[6-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234212
N-[6-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-5-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234213
N-[6-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234453
N-[6-[6-[4-(1-ethyl-4-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-3-fluoro-2-pyridinyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234454
N-[5-fluoro-6-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511429
N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511495
N-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2,4-difluorophenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511895
N-[3-fluoro-6-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511896
N-[2-fluoro-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511898
N-[2-fluoro-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-5-thiatricyclo[6.2.1.02,6]undeca-2(6),3-diene-4-carboxamide
CID 44511901
N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44512020

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The IUPAC name of N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44511494) is N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The canonical SMILES for N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CC(C)N(C)Cc1ccc(Nc2nc(-c3ccc(F)c(NC(=O)c4cc5c(s4)C4CCC5C4)n3)cn(C)c2=O)cc1.
What is the InChIKey of N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
The InChIKey is OJZODPDYWQMKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2S/c1-17(2)37(3)15-18-5-9-21(10-6-18)33-29-31(40)38(4)16-25(35-29)24-12-11-23(32)28(34-24)36-30(39)26-14-22-19-7-8-20(13-19)27(22)41-26/h5-6,9-12,14,16-17,19-20H,7-8,13,15H2,1-4H3,(H,33,35)(H,34,36,39).
What are the key properties of N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?
N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44511494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).