3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

C23H24BrN5O — CID 68650505

IUPAC3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CN[C@H]3CCc4cc(Br)ccc4C3)c2)cnc1N
InChIInChI=1S/C23H24BrN5O/c1-26-23(30)21-22(25)28-13-20(29-21)17-4-2-3-14(9-17)12-27-19-8-6-15-10-18(24)7-5-16(15)11-19/h2-5,7,9-10,13,19,27H,6,8,11-12H2,1H3,(H2,25,28)(H,26,30)/t19-/m0/s1
InChIKeyYXVXCSXEBDISCB-IBGZPJMESA-N
MW466.38 g/mol
LogP3.49
Rot. Bonds5

About 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide

3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (PubChem CID 68650505) has the molecular formula C23H24BrN5O and a molecular weight of 466.38 g/mol. Its IUPAC name is 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
PubChem CID68650505
Molecular FormulaC23H24BrN5O
Molecular Weight466.38 g/mol
Exact Mass465.12
IUPAC Name3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
SMILESCNC(=O)c1nc(-c2cccc(CN[C@H]3CCc4cc(Br)ccc4C3)c2)cnc1N
InChIInChI=1S/C23H24BrN5O/c1-26-23(30)21-22(25)28-13-20(29-21)17-4-2-3-14(9-17)12-27-19-8-6-15-10-18(24)7-5-16(15)11-19/h2-5,7,9-10,13,19,27H,6,8,11-12H2,1H3,(H2,25,28)(H,26,30)/t19-/m0/s1
InChIKeyYXVXCSXEBDISCB-IBGZPJMESA-N
XLogP3.49
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide (CID 68650505) is 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is CNC(=O)c1nc(-c2cccc(CN[C@H]3CCc4cc(Br)ccc4C3)c2)cnc1N.
What is the InChIKey of 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
The InChIKey is YXVXCSXEBDISCB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24BrN5O/c1-26-23(30)21-22(25)28-13-20(29-21)17-4-2-3-14(9-17)12-27-19-8-6-15-10-18(24)7-5-16(15)11-19/h2-5,7,9-10,13,19,27H,6,8,11-12H2,1H3,(H2,25,28)(H,26,30)/t19-/m0/s1.
What are the key properties of 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide?
3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide has a molecular weight of 466.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-[[[(2S)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 68650505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).